FMO DATABASE

FMODB ID: P4QNN

Calculation Name: 2NML-A-Xray42

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2NML

Chain ID: A

ChEMBL ID:

UniProt ID: P84090

Base Structure: X-ray

Registration Date: 2019-02-15

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	Apo structure with with a 3 angstrom solvent shell.
Procedure	Auto-FMO protocol ver. 1.20180227

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	173
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-951913.261687
FMO2-HF: Nuclear repulsion	903854.103829
FMO2-HF: Total energy	-48059.157858
FMO2-MP2: Total energy	-48194.627854

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:1:ACE)

Summations of interaction energy for fragment #1(A:1:ACE)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
28.931	-4.362	24.567	13.202	-4.474	-0.026

Interaction energy analysis for fragmet #1(A:1:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.084 / q_NPA : -0.028

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	HIS	0	0.075	0.087	3.903	0.800	1.436	-0.007	-0.298	-0.331	0.000
4	A	4	THR	0	-0.006	-0.021	5.976	-0.001	-0.001	0.000	0.000	0.000	0.000
5	A	5	ILE	0	-0.005	0.003	8.420	0.154	0.154	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.004	-0.012	12.123	-0.006	-0.006	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.004	-0.002	13.985	0.008	0.008	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.044	0.004	17.692	0.010	0.010	0.000	0.000	0.000	0.000
9	A	9	GLN	0	-0.026	-0.016	20.167	-0.010	-0.010	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.027	0.018	23.788	0.001	0.001	0.000	0.000	0.000	0.000
11	A	11	THR	0	0.043	0.019	25.553	0.000	0.000	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.987	0.972	28.630	0.009	0.009	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.889	0.959	30.997	0.001	0.001	0.000	0.000	0.000	0.000
14	A	14	PRO	0	0.041	0.026	29.126	0.000	0.000	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.808	-0.905	28.304	-0.020	-0.020	0.000	0.000	0.000	0.000
16	A	16	GLY	0	-0.027	0.008	27.410	0.002	0.002	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.863	0.925	24.026	0.049	0.049	0.000	0.000	0.000	0.000
18	A	18	THR	0	0.018	0.022	20.292	0.000	0.000	0.000	0.000	0.000	0.000
19	A	19	TYR	0	-0.003	-0.001	16.411	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.021	0.031	14.687	0.015	0.015	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.801	-0.861	11.265	-0.162	-0.162	0.000	0.000	0.000	0.000
22	A	22	TYR	0	0.025	0.028	7.759	0.084	0.084	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.816	-0.900	4.746	0.032	0.076	-0.001	-0.007	-0.035	0.000
24	A	24	SER	0	-0.035	-0.020	1.985	0.405	-1.585	6.294	-3.171	-1.132	-0.003
25	A	25	VAL	0	0.068	0.029	3.283	-0.288	-0.398	0.023	0.287	-0.200	0.000
26	A	26	ASN	0	0.009	0.000	4.361	-0.580	-0.554	-0.001	-0.010	-0.015	0.000
27	A	27	GLU	-1	-0.676	-0.764	5.603	1.186	1.186	0.000	0.000	0.000	0.000
28	A	28	CYS	0	0.001	0.030	7.160	-0.220	-0.220	0.000	0.000	0.000	0.000
29	A	29	MET	0	-0.064	-0.035	8.712	-0.102	-0.102	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.858	-0.925	10.029	0.460	0.460	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.029	0.017	11.440	-0.060	-0.060	0.000	0.000	0.000	0.000
32	A	32	VAL	0	-0.013	-0.003	13.211	-0.047	-0.047	0.000	0.000	0.000	0.000
33	A	33	CYS	0	-0.012	-0.004	14.432	-0.025	-0.025	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.959	0.988	15.067	-0.266	-0.266	0.000	0.000	0.000	0.000
35	A	35	MET	0	0.021	0.031	17.539	-0.025	-0.025	0.000	0.000	0.000	0.000
36	A	36	TYR	0	-0.012	-0.010	19.364	-0.014	-0.014	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.779	-0.878	19.270	0.182	0.182	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.878	-0.921	21.849	0.073	0.073	0.000	0.000	0.000	0.000
39	A	39	HIS	0	-0.018	-0.016	23.729	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	40	LEU	0	0.010	-0.003	24.370	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.856	0.930	22.719	-0.115	-0.115	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.859	0.927	26.228	-0.060	-0.060	0.000	0.000	0.000	0.000
43	A	43	MET	0	-0.002	0.011	29.734	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	44	ASN	0	-0.039	0.019	29.883	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	45	PRO	0	0.047	0.027	31.883	0.005	0.005	0.000	0.000	0.000	0.000
46	A	46	ASN	0	-0.028	0.012	33.330	0.001	0.001	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.030	-0.019	31.479	0.000	0.000	0.000	0.000	0.000	0.000
48	A	48	PRO	0	-0.010	0.007	30.070	0.004	0.004	0.000	0.000	0.000	0.000
49	A	49	SER	0	-0.040	-0.019	27.562	0.008	0.008	0.000	0.000	0.000	0.000
50	A	50	ILE	0	0.013	0.010	25.334	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	51	THR	0	-0.023	-0.012	25.204	0.014	0.014	0.000	0.000	0.000	0.000
52	A	52	TYR	0	-0.038	-0.033	19.415	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.822	-0.889	24.116	0.093	0.093	0.000	0.000	0.000	0.000
54	A	54	ILE	0	0.019	-0.021	18.593	0.001	0.001	0.000	0.000	0.000	0.000
55	A	55	SER	0	-0.060	-0.032	22.232	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	56	GLN	0	0.103	0.059	24.954	0.000	0.000	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.007	0.011	17.553	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	58	PHE	0	-0.036	-0.041	18.317	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.796	-0.884	22.388	0.040	0.040	0.000	0.000	0.000	0.000
60	A	60	PHE	0	-0.012	-0.004	20.859	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	61	ILE	0	-0.018	-0.023	18.007	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.785	-0.862	21.978	0.013	0.013	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.891	-0.925	24.857	0.020	0.020	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.090	-0.015	20.982	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	65	ALA	0	-0.043	-0.007	24.896	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.751	-0.855	22.680	-0.061	-0.061	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.018	0.004	16.907	0.008	0.008	0.000	0.000	0.000	0.000
68	A	68	SER	0	0.007	0.018	16.725	-0.011	-0.011	0.000	0.000	0.000	0.000
69	A	69	CYS	0	-0.040	-0.012	11.736	0.010	0.010	0.000	0.000	0.000	0.000
70	A	70	LEU	0	0.037	0.015	12.404	-0.012	-0.012	0.000	0.000	0.000	0.000
71	A	71	VAL	0	0.001	-0.001	6.713	-0.025	-0.025	0.000	0.000	0.000	0.000
72	A	72	TYR	0	-0.012	0.002	7.989	0.135	0.135	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.921	0.972	7.502	0.490	0.490	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.081	0.024	9.485	0.160	0.160	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.902	-0.921	11.119	-0.442	-0.442	0.000	0.000	0.000	0.000
76	A	76	THR	0	-0.012	-0.006	13.975	0.043	0.043	0.000	0.000	0.000	0.000
77	A	77	GLN	0	-0.018	0.000	13.421	0.031	0.031	0.000	0.000	0.000	0.000
78	A	78	THR	0	-0.051	-0.019	13.730	0.074	0.074	0.000	0.000	0.000	0.000
79	A	79	TYR	0	-0.012	-0.036	10.550	-0.099	-0.099	0.000	0.000	0.000	0.000
80	A	80	GLN	0	-0.066	-0.032	11.843	0.067	0.067	0.000	0.000	0.000	0.000
81	A	81	PRO	0	0.018	0.021	12.894	-0.019	-0.019	0.000	0.000	0.000	0.000
82	A	82	TYR	0	0.008	0.015	10.486	-0.042	-0.042	0.000	0.000	0.000	0.000
83	A	83	ASN	0	0.069	0.018	15.106	0.015	0.015	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.848	0.908	16.573	0.006	0.006	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.850	-0.911	17.892	0.011	0.011	0.000	0.000	0.000	0.000
86	A	86	TRP	0	-0.002	-0.004	8.631	0.028	0.028	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.011	-0.019	13.146	0.027	0.027	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.852	0.919	14.272	0.014	0.014	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.897	-0.952	15.566	0.098	0.098	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.846	0.926	9.330	0.004	0.004	0.000	0.000	0.000	0.000
91	A	91	ILE	0	0.066	0.022	11.715	0.092	0.092	0.000	0.000	0.000	0.000
92	A	92	TYR	0	0.046	0.037	13.683	0.035	0.035	0.000	0.000	0.000	0.000
93	A	93	VAL	0	-0.051	-0.044	11.138	0.020	0.020	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.073	-0.026	9.483	0.055	0.055	0.000	0.000	0.000	0.000
95	A	95	LEU	0	0.068	0.029	12.202	0.016	0.016	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.929	0.989	15.682	-0.202	-0.202	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.871	0.937	8.716	-0.702	-0.702	0.000	0.000	0.000	0.000
98	A	98	GLN	0	0.029	0.009	12.423	-0.056	-0.056	0.000	0.000	0.000	0.000
99	A	99	ALA	0	0.011	0.028	15.733	-0.020	-0.020	0.000	0.000	0.000	0.000
100	A	100	GLN	0	-0.054	-0.015	16.809	-0.034	-0.034	0.000	0.000	0.000	0.000
101	A	101	GLN	0	-0.076	-0.034	12.720	0.008	0.008	0.000	0.000	0.000	0.000
102	A	102	NME	0	0.026	0.028	18.054	-0.012	-0.012	0.000	0.000	0.000	0.000
103	A	201	HOH	0	-0.063	-0.049	24.052	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	202	HOH	0	0.023	0.013	27.776	0.001	0.001	0.000	0.000	0.000	0.000
105	A	203	HOH	0	-0.016	-0.011	13.462	0.001	0.001	0.000	0.000	0.000	0.000
106	A	204	HOH	0	-0.008	-0.006	20.398	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	205	HOH	0	-0.069	-0.051	16.152	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	206	HOH	0	-0.006	0.014	2.295	13.483	-1.877	9.756	6.698	-1.094	-0.009
109	A	207	HOH	0	-0.025	-0.016	18.982	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	208	HOH	0	0.024	-0.001	2.693	-0.926	-0.566	0.133	-0.277	-0.216	-0.001
111	A	209	HOH	0	-0.019	-0.016	21.099	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	211	HOH	0	0.031	0.005	14.390	0.011	0.011	0.000	0.000	0.000	0.000
113	A	212	HOH	0	0.001	-0.010	30.784	0.002	0.002	0.000	0.000	0.000	0.000
114	A	213	HOH	0	0.004	0.004	17.280	0.002	0.002	0.000	0.000	0.000	0.000
115	A	214	HOH	0	-0.038	-0.017	10.495	-0.038	-0.038	0.000	0.000	0.000	0.000
116	A	215	HOH	0	0.014	-0.004	22.256	0.000	0.000	0.000	0.000	0.000	0.000
117	A	216	HOH	0	-0.030	-0.019	15.326	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	217	HOH	0	-0.051	-0.043	19.051	0.007	0.007	0.000	0.000	0.000	0.000
119	A	218	HOH	0	0.004	-0.011	19.926	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	219	HOH	0	-0.052	-0.044	13.577	0.000	0.000	0.000	0.000	0.000	0.000
121	A	220	HOH	0	-0.043	-0.034	30.134	0.001	0.001	0.000	0.000	0.000	0.000
122	A	221	HOH	0	-0.045	-0.025	24.556	0.001	0.001	0.000	0.000	0.000	0.000
123	A	225	HOH	0	-0.010	-0.012	14.563	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	226	HOH	0	-0.024	-0.018	13.576	0.019	0.019	0.000	0.000	0.000	0.000
125	A	227	HOH	0	-0.026	-0.031	13.058	0.031	0.031	0.000	0.000	0.000	0.000
126	A	228	HOH	0	-0.093	-0.066	33.560	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	229	HOH	0	-0.064	-0.040	28.590	0.000	0.000	0.000	0.000	0.000	0.000
128	A	231	HOH	0	-0.038	-0.030	24.919	0.003	0.003	0.000	0.000	0.000	0.000
129	A	232	HOH	0	0.030	0.032	12.333	-0.048	-0.048	0.000	0.000	0.000	0.000
130	A	234	HOH	0	-0.033	-0.026	22.848	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	236	HOH	0	-0.031	-0.032	12.697	-0.011	-0.011	0.000	0.000	0.000	0.000
132	A	237	HOH	0	-0.075	-0.049	4.923	0.256	0.280	-0.001	-0.003	-0.020	0.000
133	A	238	HOH	0	-0.039	-0.020	21.937	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	239	HOH	0	-0.023	-0.018	20.161	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	240	HOH	0	0.020	0.014	37.369	0.000	0.000	0.000	0.000	0.000	0.000
136	A	241	HOH	0	0.023	0.016	18.621	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	242	HOH	0	-0.031	-0.033	25.090	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	250	HOH	0	-0.046	-0.045	10.878	-0.063	-0.063	0.000	0.000	0.000	0.000
139	A	253	HOH	0	-0.038	-0.035	4.173	0.073	0.100	0.000	-0.011	-0.016	0.000
140	A	254	HOH	0	0.042	0.023	36.462	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	255	HOH	0	-0.040	-0.029	3.569	-0.505	-0.385	0.004	-0.075	-0.049	0.000
142	A	259	HOH	0	0.047	0.029	29.438	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	262	HOH	0	0.005	0.000	11.098	0.038	0.038	0.000	0.000	0.000	0.000
144	A	265	HOH	0	0.025	0.013	23.883	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	266	HOH	0	-0.017	-0.016	16.627	0.013	0.013	0.000	0.000	0.000	0.000
146	A	267	HOH	0	0.047	0.023	32.168	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	268	HOH	0	0.005	0.005	8.624	0.004	0.004	0.000	0.000	0.000	0.000
148	A	269	HOH	0	-0.045	-0.033	33.104	0.000	0.000	0.000	0.000	0.000	0.000
149	A	271	HOH	0	0.006	-0.011	34.647	0.002	0.002	0.000	0.000	0.000	0.000
150	A	273	HOH	0	0.016	0.007	26.391	0.000	0.000	0.000	0.000	0.000	0.000
151	A	274	HOH	0	0.009	0.009	28.705	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	276	HOH	0	0.032	0.014	27.644	0.001	0.001	0.000	0.000	0.000	0.000
153	A	277	HOH	0	-0.058	-0.044	7.768	-0.076	-0.076	0.000	0.000	0.000	0.000
154	A	284	HOH	0	-0.001	0.014	22.662	0.002	0.002	0.000	0.000	0.000	0.000
155	A	286	HOH	0	-0.014	-0.008	30.616	0.000	0.000	0.000	0.000	0.000	0.000
156	A	287	HOH	0	0.006	0.004	32.874	0.000	0.000	0.000	0.000	0.000	0.000
157	A	288	HOH	0	-0.063	-0.041	27.926	0.000	0.000	0.000	0.000	0.000	0.000
158	A	290	HOH	0	-0.028	-0.045	23.495	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	294	HOH	0	0.006	0.005	24.697	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	295	HOH	0	-0.030	-0.016	25.883	0.001	0.001	0.000	0.000	0.000	0.000
161	A	301	HOH	0	-0.027	-0.019	8.227	-0.037	-0.037	0.000	0.000	0.000	0.000
162	A	302	HOH	0	-0.038	-0.041	20.436	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	303	HOH	0	-0.010	0.006	2.403	15.278	-1.792	8.367	10.069	-1.366	-0.013
164	A	304	HOH	0	-0.024	-0.017	27.312	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	305	HOH	0	-0.028	-0.025	26.828	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	312	HOH	0	-0.038	-0.033	9.420	-0.059	-0.059	0.000	0.000	0.000	0.000
167	A	313	HOH	0	-0.047	-0.035	34.838	0.000	0.000	0.000	0.000	0.000	0.000
168	A	315	HOH	0	0.001	-0.015	16.251	-0.009	-0.009	0.000	0.000	0.000	0.000
169	A	323	HOH	0	-0.005	-0.009	31.101	0.000	0.000	0.000	0.000	0.000	0.000
170	A	324	HOH	0	-0.022	-0.014	6.553	0.271	0.271	0.000	0.000	0.000	0.000
171	A	325	HOH	0	0.030	0.020	23.063	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	326	HOH	0	-0.051	-0.038	17.829	-0.013	-0.013	0.000	0.000	0.000	0.000
173	A	330	HOH	0	-0.016	-0.013	34.284	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1:ACE)