FMO DATABASE

FMODB ID: X1NZZ

Calculation Name: 4J11-A-Xray25

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4J11

Chain ID: A

ChEMBL ID:

UniProt ID: A0A2B6

Base Structure: X-ray

Registration Date: 2018-07-25

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	165
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-628537.930713
FMO2-HF: Nuclear repulsion	588611.009262
FMO2-HF: Total energy	-39926.921451
FMO2-MP2: Total energy	-40041.614142

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:-2:ACE)

Summations of interaction energy for fragment #1(A:-2: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.
0.389	1.525	-0.011	-0.476	-0.649	0

Interaction energy analysis for fragmet #1(A:-2:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.005 / q_NPA : -0.016

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].
3	A	0	ALA	0	-0.002	-0.001	3.816	0.433	1.447	-0.009	-0.459	-0.545
4	A	1	MET	0	-0.007	0.004	4.153	0.070	0.190	-0.001	-0.015	-0.104
5	A	2	ALA	0	-0.015	0.013	5.969	0.091	0.091	0.000	0.000	0.000
6	A	3	GLU	-1	-0.907	-0.954	7.801	-0.085	-0.085	0.000	0.000	0.000
7	A	4	ILE	0	0.005	0.009	11.393	-0.064	-0.064	0.000	0.000	0.000
8	A	5	LYS	1	0.985	0.991	13.868	0.422	0.422	0.000	0.000	0.000
9	A	6	ILE	0	0.053	0.033	16.692	0.010	0.010	0.000	0.000	0.000
10	A	7	THR	0	0.021	0.001	19.908	0.000	0.000	0.000	0.000	0.000
11	A	8	PRO	0	0.021	0.001	22.536	0.009	0.009	0.000	0.000	0.000
12	A	9	GLU	-1	-0.799	-0.891	22.954	-0.123	-0.123	0.000	0.000	0.000
13	A	10	GLU	-1	-0.791	-0.894	18.116	-0.149	-0.149	0.000	0.000	0.000
14	A	11	LEU	0	-0.040	-0.008	22.080	0.013	0.013	0.000	0.000	0.000
15	A	12	GLU	-1	-0.756	-0.848	24.964	-0.068	-0.068	0.000	0.000	0.000
16	A	13	ARG	1	0.875	0.951	18.828	0.103	0.103	0.000	0.000	0.000
17	A	14	ILE	0	0.002	-0.001	20.468	0.012	0.012	0.000	0.000	0.000
18	A	15	ALA	0	0.006	0.000	24.693	0.010	0.010	0.000	0.000	0.000
19	A	16	GLY	0	0.027	0.009	27.867	0.006	0.006	0.000	0.000	0.000
20	A	17	ASN	0	0.017	0.016	22.819	0.005	0.005	0.000	0.000	0.000
21	A	18	PHE	0	-0.003	0.006	25.724	0.007	0.007	0.000	0.000	0.000
22	A	19	LYS	1	0.902	0.977	29.790	0.032	0.032	0.000	0.000	0.000
23	A	20	ASN	0	-0.006	-0.024	29.138	0.004	0.004	0.000	0.000	0.000
24	A	21	ALA	0	0.022	0.023	29.807	0.003	0.003	0.000	0.000	0.000
25	A	22	ALA	0	-0.003	0.003	31.760	0.003	0.003	0.000	0.000	0.000
26	A	23	GLY	0	0.009	0.006	34.981	0.002	0.002	0.000	0.000	0.000
27	A	24	GLU	-1	-0.908	-0.954	31.253	0.001	0.001	0.000	0.000	0.000
28	A	25	ALA	0	0.029	0.015	35.372	0.003	0.003	0.000	0.000	0.000
29	A	26	GLN	0	0.012	0.013	36.843	0.000	0.000	0.000	0.000	0.000
30	A	27	SER	0	-0.034	-0.006	38.435	0.002	0.002	0.000	0.000	0.000
31	A	28	GLN	0	0.035	0.000	35.847	0.001	0.001	0.000	0.000	0.000
32	A	29	ILE	0	0.017	0.017	39.867	0.001	0.001	0.000	0.000	0.000
33	A	30	ASN	0	0.026	0.005	42.545	0.001	0.001	0.000	0.000	0.000
34	A	31	ARG	1	0.865	0.959	37.857	-0.006	-0.006	0.000	0.000	0.000
35	A	32	LEU	0	0.056	0.032	41.079	0.001	0.001	0.000	0.000	0.000
36	A	33	GLU	-1	-0.818	-0.899	45.100	0.002	0.002	0.000	0.000	0.000
37	A	34	GLY	0	0.001	0.001	47.775	0.000	0.000	0.000	0.000	0.000
38	A	35	ASP	-1	-0.786	-0.885	46.181	0.010	0.010	0.000	0.000	0.000
39	A	36	ILE	0	-0.011	0.008	48.656	0.000	0.000	0.000	0.000	0.000
40	A	37	ASN	0	0.015	0.004	51.183	0.000	0.000	0.000	0.000	0.000
41	A	38	SER	0	-0.056	-0.021	52.030	0.000	0.000	0.000	0.000	0.000
42	A	39	LEU	0	0.031	0.014	51.469	0.000	0.000	0.000	0.000	0.000
43	A	40	GLU	-1	-0.900	-0.939	55.393	0.005	0.005	0.000	0.000	0.000
44	A	41	GLY	0	0.045	0.016	58.194	0.000	0.000	0.000	0.000	0.000
45	A	42	GLN	0	-0.019	0.048	57.261	-0.001	-0.001	0.000	0.000	0.000
46	A	43	TRP	0	0.002	-0.014	52.989	0.001	0.001	0.000	0.000	0.000
47	A	44	ALA	0	0.003	0.011	60.493	-0.001	-0.001	0.000	0.000	0.000
48	A	45	GLY	0	0.051	0.017	60.481	0.000	0.000	0.000	0.000	0.000
49	A	46	ALA	0	0.019	0.000	60.516	0.000	0.000	0.000	0.000	0.000
50	A	47	THR	0	-0.020	0.004	56.089	0.001	0.001	0.000	0.000	0.000
51	A	48	GLN	0	0.039	0.042	54.943	0.001	0.001	0.000	0.000	0.000
52	A	49	ALA	0	0.005	0.007	55.799	0.000	0.000	0.000	0.000	0.000
53	A	50	LYS	1	0.817	0.887	51.504	-0.013	-0.013	0.000	0.000	0.000
54	A	51	PHE	0	0.036	0.012	49.653	0.000	0.000	0.000	0.000	0.000
55	A	52	ARG	1	0.876	0.920	51.009	-0.005	-0.005	0.000	0.000	0.000
56	A	53	GLY	0	0.007	-0.004	51.867	-0.001	-0.001	0.000	0.000	0.000
57	A	54	GLU	-1	-0.743	-0.820	48.168	0.012	0.012	0.000	0.000	0.000
58	A	55	PHE	0	0.000	0.016	45.033	0.000	0.000	0.000	0.000	0.000
59	A	56	ILE	0	0.009	0.006	47.179	-0.001	-0.001	0.000	0.000	0.000
60	A	57	GLN	0	0.050	0.044	47.110	0.000	0.000	0.000	0.000	0.000
61	A	58	SER	0	-0.047	-0.023	42.988	0.000	0.000	0.000	0.000	0.000
62	A	59	LYS	1	0.887	0.945	43.125	-0.001	-0.001	0.000	0.000	0.000
63	A	60	GLN	0	0.005	-0.003	44.438	-0.001	-0.001	0.000	0.000	0.000
64	A	61	ALA	0	0.023	0.017	40.917	-0.001	-0.001	0.000	0.000	0.000
65	A	62	MET	0	0.008	0.015	37.357	-0.002	-0.002	0.000	0.000	0.000
66	A	63	GLN	0	0.032	0.051	40.340	-0.002	-0.002	0.000	0.000	0.000
67	A	64	GLN	0	0.005	0.015	40.693	-0.003	-0.003	0.000	0.000	0.000
68	A	65	TYR	0	0.012	0.002	31.473	-0.002	-0.002	0.000	0.000	0.000
69	A	66	ILE	0	0.033	0.013	36.474	-0.002	-0.002	0.000	0.000	0.000
70	A	67	PRO	0	0.052	0.028	36.974	-0.002	-0.002	0.000	0.000	0.000
71	A	68	ILE	0	-0.030	0.011	33.897	-0.003	-0.003	0.000	0.000	0.000
72	A	69	LEU	0	0.004	0.003	31.207	-0.003	-0.003	0.000	0.000	0.000
73	A	70	GLU	-1	-0.893	-0.956	32.914	-0.021	-0.021	0.000	0.000	0.000
74	A	71	GLY	0	0.007	0.004	35.085	-0.003	-0.003	0.000	0.000	0.000
75	A	72	ILE	0	0.036	0.025	28.804	-0.003	-0.003	0.000	0.000	0.000
76	A	73	SER	0	-0.050	-0.023	30.576	-0.005	-0.005	0.000	0.000	0.000
77	A	74	THR	0	-0.005	-0.028	31.637	-0.005	-0.005	0.000	0.000	0.000
78	A	75	ASP	-1	-0.813	-0.898	31.795	-0.037	-0.037	0.000	0.000	0.000
79	A	76	LEU	0	-0.026	-0.010	25.905	-0.005	-0.005	0.000	0.000	0.000
80	A	77	LYS	1	0.860	0.928	29.318	0.053	0.053	0.000	0.000	0.000
81	A	78	ARG	1	0.886	0.943	31.443	0.035	0.035	0.000	0.000	0.000
82	A	79	ILE	0	0.010	0.009	27.747	-0.002	-0.002	0.000	0.000	0.000
83	A	80	ALA	0	0.025	0.016	28.307	-0.006	-0.006	0.000	0.000	0.000
84	A	81	ASP	-1	-0.786	-0.887	29.217	-0.062	-0.062	0.000	0.000	0.000
85	A	82	LYS	1	0.898	0.950	31.453	0.055	0.055	0.000	0.000	0.000
86	A	83	PHE	0	-0.024	-0.020	25.006	-0.002	-0.002	0.000	0.000	0.000
87	A	84	ARG	1	0.806	0.882	28.273	0.085	0.085	0.000	0.000	0.000
88	A	85	ASN	0	-0.003	0.032	31.296	0.002	0.002	0.000	0.000	0.000
89	A	86	NME	0	-0.007	0.033	32.076	0.002	0.002	0.000	0.000	0.000
90	A	101	HOH	0	0.034	0.022	12.954	-0.024	-0.024	0.000	0.000	0.000
91	A	102	HOH	0	-0.058	-0.040	17.069	-0.015	-0.015	0.000	0.000	0.000
92	A	103	HOH	0	-0.044	-0.028	35.218	0.001	0.001	0.000	0.000	0.000
93	A	104	HOH	0	0.069	0.059	20.577	-0.006	-0.006	0.000	0.000	0.000
94	A	105	HOH	0	-0.006	-0.005	34.765	-0.001	-0.001	0.000	0.000	0.000
95	A	106	HOH	0	-0.070	-0.057	25.064	0.001	0.001	0.000	0.000	0.000
96	A	107	HOH	0	-0.007	-0.015	35.661	0.001	0.001	0.000	0.000	0.000
97	A	108	HOH	0	-0.039	-0.029	11.496	-0.003	-0.003	0.000	0.000	0.000
98	A	109	HOH	0	0.019	0.013	60.563	0.000	0.000	0.000	0.000	0.000
99	A	110	HOH	0	-0.057	-0.040	36.321	0.001	0.001	0.000	0.000	0.000
100	A	112	HOH	0	-0.023	-0.026	43.222	0.000	0.000	0.000	0.000	0.000
101	A	113	HOH	0	-0.032	-0.038	43.531	0.000	0.000	0.000	0.000	0.000
102	A	114	HOH	0	-0.061	-0.039	26.253	-0.001	-0.001	0.000	0.000	0.000
103	A	115	HOH	0	-0.014	-0.010	35.010	0.000	0.000	0.000	0.000	0.000
104	A	116	HOH	0	-0.023	-0.020	38.182	0.001	0.001	0.000	0.000	0.000
105	A	117	HOH	0	0.032	0.026	50.879	0.000	0.000	0.000	0.000	0.000
106	A	118	HOH	0	0.001	0.003	50.704	0.000	0.000	0.000	0.000	0.000
107	A	119	HOH	0	-0.019	-0.009	28.470	-0.001	-0.001	0.000	0.000	0.000
108	A	120	HOH	0	-0.027	-0.021	60.602	0.000	0.000	0.000	0.000	0.000
109	A	122	HOH	0	-0.036	-0.021	56.294	0.000	0.000	0.000	0.000	0.000
110	A	123	HOH	0	-0.039	-0.024	29.324	0.002	0.002	0.000	0.000	0.000
111	A	124	HOH	0	-0.034	-0.027	46.911	0.000	0.000	0.000	0.000	0.000
112	A	125	HOH	0	-0.049	-0.065	59.867	0.000	0.000	0.000	0.000	0.000
113	A	128	HOH	0	-0.031	-0.019	40.152	-0.001	-0.001	0.000	0.000	0.000
114	A	129	HOH	0	-0.056	-0.037	28.125	-0.001	-0.001	0.000	0.000	0.000
115	A	131	HOH	0	-0.036	-0.027	34.640	0.001	0.001	0.000	0.000	0.000
116	A	133	HOH	0	-0.048	-0.026	46.900	0.000	0.000	0.000	0.000	0.000
117	A	134	HOH	0	-0.044	-0.030	57.229	0.000	0.000	0.000	0.000	0.000
118	A	136	HOH	0	-0.005	-0.010	46.116	0.000	0.000	0.000	0.000	0.000
119	A	137	HOH	0	-0.013	-0.018	27.690	-0.003	-0.003	0.000	0.000	0.000
120	A	138	HOH	0	-0.043	-0.047	37.224	0.001	0.001	0.000	0.000	0.000
121	A	141	HOH	0	-0.037	-0.030	63.108	0.000	0.000	0.000	0.000	0.000
122	A	142	HOH	0	-0.037	-0.024	44.154	0.000	0.000	0.000	0.000	0.000
123	A	143	HOH	0	0.033	0.024	65.161	0.000	0.000	0.000	0.000	0.000
124	A	144	HOH	0	-0.049	-0.035	24.380	0.001	0.001	0.000	0.000	0.000
125	A	145	HOH	0	-0.074	-0.063	50.902	0.000	0.000	0.000	0.000	0.000
126	A	146	HOH	0	0.018	0.015	64.378	0.000	0.000	0.000	0.000	0.000
127	A	149	HOH	0	0.031	0.021	26.655	0.000	0.000	0.000	0.000	0.000
128	A	151	HOH	0	0.043	0.022	36.483	-0.001	-0.001	0.000	0.000	0.000
129	A	153	HOH	0	-0.026	-0.022	47.530	0.000	0.000	0.000	0.000	0.000
130	A	154	HOH	0	-0.062	-0.052	50.614	0.000	0.000	0.000	0.000	0.000
131	A	155	HOH	0	0.004	0.024	42.605	-0.001	-0.001	0.000	0.000	0.000
132	A	156	HOH	0	-0.038	-0.022	52.217	0.000	0.000	0.000	0.000	0.000
133	A	157	HOH	0	-0.022	-0.012	17.514	0.007	0.007	0.000	0.000	0.000
134	A	158	HOH	0	-0.031	-0.031	37.562	-0.001	-0.001	0.000	0.000	0.000
135	A	161	HOH	0	-0.007	0.005	27.253	0.005	0.005	0.000	0.000	0.000
136	A	164	HOH	0	-0.034	-0.028	17.866	-0.014	-0.014	0.000	0.000	0.000
137	A	165	HOH	0	0.014	0.008	60.764	0.000	0.000	0.000	0.000	0.000
138	A	167	HOH	0	-0.034	-0.028	47.861	0.000	0.000	0.000	0.000	0.000
139	A	170	HOH	0	0.006	0.002	17.414	0.012	0.012	0.000	0.000	0.000
140	A	171	HOH	0	-0.026	-0.046	47.565	0.000	0.000	0.000	0.000	0.000
141	A	178	HOH	0	0.016	0.024	56.992	0.000	0.000	0.000	0.000	0.000
142	A	179	HOH	0	-0.039	-0.028	63.620	0.000	0.000	0.000	0.000	0.000
143	A	181	HOH	0	-0.030	-0.019	9.199	0.037	0.037	0.000	0.000	0.000
144	A	182	HOH	0	-0.019	-0.011	51.085	0.000	0.000	0.000	0.000	0.000
145	A	184	HOH	0	-0.020	-0.023	48.487	0.000	0.000	0.000	0.000	0.000
146	A	186	HOH	0	-0.039	-0.028	56.571	0.000	0.000	0.000	0.000	0.000
147	A	187	HOH	0	-0.009	-0.018	58.925	0.000	0.000	0.000	0.000	0.000
148	A	190	HOH	0	-0.011	-0.035	44.994	0.000	0.000	0.000	0.000	0.000
149	A	191	HOH	0	0.040	0.027	37.313	-0.001	-0.001	0.000	0.000	0.000
150	A	194	HOH	0	0.032	0.030	4.727	-0.395	-0.393	-0.001	-0.002	0.000
151	A	197	HOH	0	-0.067	-0.048	36.321	0.000	0.000	0.000	0.000	0.000
152	A	199	HOH	0	-0.032	-0.019	21.349	-0.002	-0.002	0.000	0.000	0.000
153	A	200	HOH	0	-0.016	-0.016	35.688	0.000	0.000	0.000	0.000	0.000
154	A	203	HOH	0	0.003	0.025	45.268	0.000	0.000	0.000	0.000	0.000
155	A	204	HOH	0	-0.054	-0.028	16.223	0.011	0.011	0.000	0.000	0.000
156	A	205	HOH	0	0.024	0.012	35.396	-0.001	-0.001	0.000	0.000	0.000
157	A	211	HOH	0	0.027	0.018	28.347	0.000	0.000	0.000	0.000	0.000
158	A	212	HOH	0	0.032	0.025	9.139	-0.030	-0.030	0.000	0.000	0.000
159	A	214	HOH	0	-0.035	-0.031	35.872	0.000	0.000	0.000	0.000	0.000
160	A	216	HOH	0	-0.001	0.001	22.751	-0.003	-0.003	0.000	0.000	0.000
161	B	103	HOH	0	-0.025	-0.020	63.420	0.000	0.000	0.000	0.000	0.000
162	B	181	HOH	0	0.034	0.020	20.396	-0.006	-0.006	0.000	0.000	0.000
163	C	114	HOH	0	0.017	0.009	44.433	0.000	0.000	0.000	0.000	0.000
164	C	162	HOH	0	-0.032	-0.023	43.231	0.000	0.000	0.000	0.000	0.000
165	C	202	HOH	0	0.030	0.033	38.299	-0.001	-0.001	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-2:ACE)