FMO DATABASE

FMODB ID: XVKV1

Calculation Name: 1NLQ-A-Xray30

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1NLQ

Chain ID: A

ChEMBL ID:

UniProt ID: Q27415

Base Structure: X-ray

Registration Date: 2018-09-06

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	160
LigandCharge	MG2=2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-899794.971504
FMO2-HF: Nuclear repulsion	855374.987606
FMO2-HF: Total energy	-44419.983898
FMO2-MP2: Total energy	-44551.328816

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.
-0.012	0.956	-0.012	-0.406	-0.55	-0.001

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 : -0.020 / q_NPA : -0.018

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

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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	4	GLU	-1	-0.836	-0.911	3.825	1.262	2.230	-0.012	-0.406	-0.550	-0.001
4	A	5	SER	0	-0.078	-0.045	5.888	0.196	0.196	0.000	0.000	0.000	0.000
5	A	6	PHE	0	0.018	-0.014	8.840	0.030	0.030	0.000	0.000	0.000	0.000
6	A	7	TYR	0	0.025	0.038	11.741	-0.038	-0.038	0.000	0.000	0.000	0.000
7	A	8	GLY	0	0.033	-0.008	14.799	0.037	0.037	0.000	0.000	0.000	0.000
8	A	9	VAL	0	-0.055	0.002	18.179	-0.003	-0.003	0.000	0.000	0.000	0.000
9	A	10	THR	0	-0.016	-0.024	21.411	0.015	0.015	0.000	0.000	0.000	0.000
10	A	11	LEU	0	-0.026	0.014	25.080	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	12	THR	0	0.017	-0.018	28.099	0.006	0.006	0.000	0.000	0.000	0.000
12	A	13	ALA	0	0.100	0.041	31.740	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.348	-0.379	34.488	-0.041	-0.041	0.000	0.000	0.000	0.000
14	A	15	SER	0	0.054	0.024	29.051	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	16	ASP	-1	-0.238	-0.503	29.923	-0.067	-0.067	0.000	0.000	0.000	0.000
16	A	17	SER	0	0.385	0.386	28.475	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	18	VAL	0	0.038	0.024	22.241	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	19	THR	0	-0.013	-0.015	23.145	0.008	0.008	0.000	0.000	0.000	0.000
19	A	20	TRP	0	-0.089	-0.025	14.038	0.020	0.020	0.000	0.000	0.000	0.000
20	A	21	ASP	-1	-0.877	-0.977	19.468	-0.216	-0.216	0.000	0.000	0.000	0.000
21	A	22	VAL	0	-0.042	-0.009	13.388	0.010	0.010	0.000	0.000	0.000	0.000
22	A	23	ASP	-1	-0.917	-0.946	15.267	-0.484	-0.484	0.000	0.000	0.000	0.000
23	A	24	GLU	-1	-0.967	-0.996	18.273	-0.218	-0.218	0.000	0.000	0.000	0.000
24	A	25	ASP	-1	-1.011	-0.986	20.517	-0.213	-0.213	0.000	0.000	0.000	0.000
25	A	26	TYR	0	0.042	0.003	17.640	0.006	0.006	0.000	0.000	0.000	0.000
26	A	27	ALA	0	-0.065	0.001	17.412	-0.025	-0.025	0.000	0.000	0.000	0.000
27	A	28	ARG	1	0.890	0.938	11.772	0.605	0.605	0.000	0.000	0.000	0.000
28	A	29	GLY	0	0.087	0.042	12.047	-0.103	-0.103	0.000	0.000	0.000	0.000
29	A	30	GLN	0	-0.020	0.012	11.525	-0.069	-0.069	0.000	0.000	0.000	0.000
30	A	31	LYS	1	0.862	0.907	11.756	0.384	0.384	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.044	0.000	12.330	-0.049	-0.049	0.000	0.000	0.000	0.000
32	A	33	VAL	0	0.024	0.005	12.723	0.044	0.044	0.000	0.000	0.000	0.000
33	A	34	ILE	0	-0.035	-0.017	15.216	0.008	0.008	0.000	0.000	0.000	0.000
34	A	35	LYS	1	0.868	0.911	14.394	0.022	0.022	0.000	0.000	0.000	0.000
35	A	36	GLN	0	0.012	0.018	18.271	0.023	0.023	0.000	0.000	0.000	0.000
36	A	37	ILE	0	-0.023	0.010	21.175	-0.012	-0.012	0.000	0.000	0.000	0.000
37	A	38	LEU	0	-0.023	-0.014	24.044	0.007	0.007	0.000	0.000	0.000	0.000
38	A	39	LEU	0	-0.008	0.008	26.075	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	40	GLY	0	0.020	0.004	29.540	0.005	0.005	0.000	0.000	0.000	0.000
40	A	41	ALA	0	0.022	-0.005	30.338	0.000	0.000	0.000	0.000	0.000	0.000
41	A	42	GLU	-1	-0.888	-0.910	32.950	-0.009	-0.009	0.000	0.000	0.000	0.000
42	A	43	ALA	0	-0.083	-0.010	33.618	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.900	0.956	35.544	0.028	0.028	0.000	0.000	0.000	0.000
44	A	45	GLU	-1	-0.726	-0.857	38.659	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	46	ASN	0	-0.054	-0.033	39.785	0.000	0.000	0.000	0.000	0.000	0.000
46	A	47	GLU	-1	-0.825	-0.912	37.543	-0.027	-0.027	0.000	0.000	0.000	0.000
47	A	48	PHE	0	0.010	-0.004	36.600	0.000	0.000	0.000	0.000	0.000	0.000
48	A	49	ASN	0	0.012	-0.012	32.419	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	50	VAL	0	-0.021	-0.006	32.342	0.002	0.002	0.000	0.000	0.000	0.000
50	A	51	VAL	0	0.017	0.012	26.238	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	52	GLU	-1	-0.746	-0.799	29.509	-0.068	-0.068	0.000	0.000	0.000	0.000
52	A	53	VAL	0	-0.018	0.007	23.763	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	54	ASN	0	-0.094	-0.066	26.498	0.011	0.011	0.000	0.000	0.000	0.000
54	A	55	THR	0	0.028	0.022	23.246	-0.012	-0.012	0.000	0.000	0.000	0.000
55	A	56	PRO	0	-0.021	-0.012	26.103	0.008	0.008	0.000	0.000	0.000	0.000
56	A	57	LYS	1	0.790	0.875	20.463	0.218	0.218	0.000	0.000	0.000	0.000
57	A	58	ASP	-1	-0.806	-0.905	24.416	-0.134	-0.134	0.000	0.000	0.000	0.000
58	A	59	SER	0	-0.065	-0.037	27.770	0.010	0.010	0.000	0.000	0.000	0.000
59	A	60	VAL	0	-0.017	0.002	26.490	0.008	0.008	0.000	0.000	0.000	0.000
60	A	61	GLN	0	0.007	-0.012	29.288	0.001	0.001	0.000	0.000	0.000	0.000
61	A	62	ILE	0	-0.021	-0.006	28.807	0.007	0.007	0.000	0.000	0.000	0.000
62	A	63	PRO	0	-0.001	-0.014	29.471	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	64	ILE	0	0.015	0.010	23.953	0.001	0.001	0.000	0.000	0.000	0.000
64	A	65	ALA	0	-0.003	-0.005	26.996	0.004	0.004	0.000	0.000	0.000	0.000
65	A	66	VAL	0	-0.011	0.000	28.981	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	67	LEU	0	-0.007	0.003	28.309	0.003	0.003	0.000	0.000	0.000	0.000
67	A	68	LYS	1	0.894	0.957	32.694	0.012	0.012	0.000	0.000	0.000	0.000
68	A	69	ALA	0	0.006	0.032	35.566	0.003	0.003	0.000	0.000	0.000	0.000
69	A	70	GLY	0	0.064	0.027	36.445	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	71	GLU	-1	-0.982	-0.965	36.613	-0.011	-0.011	0.000	0.000	0.000	0.000
71	A	72	THR	0	-0.027	-0.027	31.147	0.003	0.003	0.000	0.000	0.000	0.000
72	A	73	ARG	1	0.840	0.922	29.337	0.003	0.003	0.000	0.000	0.000	0.000
73	A	74	ALA	0	0.015	-0.022	25.902	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	75	VAL	0	0.009	0.019	25.541	0.003	0.003	0.000	0.000	0.000	0.000
75	A	76	ASN	0	0.005	-0.013	22.177	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	77	PRO	0	-0.023	-0.021	22.000	0.005	0.005	0.000	0.000	0.000	0.000
77	A	78	ASP	-1	-0.807	-0.881	17.511	-0.023	-0.023	0.000	0.000	0.000	0.000
78	A	79	VAL	0	-0.009	0.017	19.496	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	80	GLU	-1	-0.834	-0.901	15.437	-0.190	-0.190	0.000	0.000	0.000	0.000
80	A	81	PHE	0	-0.024	-0.009	17.167	0.023	0.023	0.000	0.000	0.000	0.000
81	A	82	TYR	0	0.050	0.049	14.103	-0.040	-0.040	0.000	0.000	0.000	0.000
82	A	83	GLU	-1	-0.795	-0.894	16.036	-0.283	-0.283	0.000	0.000	0.000	0.000
83	A	84	SER	0	-0.002	0.005	17.788	0.045	0.045	0.000	0.000	0.000	0.000
84	A	85	LYS	1	0.986	1.014	19.897	0.136	0.136	0.000	0.000	0.000	0.000
85	A	86	VAL	0	0.010	0.006	20.196	0.019	0.019	0.000	0.000	0.000	0.000
86	A	87	THR	0	-0.052	-0.024	22.787	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	88	PHE	0	0.096	0.035	20.477	0.012	0.012	0.000	0.000	0.000	0.000
88	A	89	LYS	1	1.233	1.317	25.976	0.067	0.067	0.000	0.000	0.000	0.000
89	A	90	LEU	0	-0.026	0.007	29.491	0.004	0.004	0.000	0.000	0.000	0.000
90	A	91	ILE	0	0.018	0.003	31.514	0.003	0.003	0.000	0.000	0.000	0.000
91	A	92	LYS	1	0.929	0.965	34.464	0.033	0.033	0.000	0.000	0.000	0.000
92	A	93	GLY	0	0.057	0.054	34.881	0.000	0.000	0.000	0.000	0.000	0.000
93	A	94	SER	0	-0.033	-0.031	35.693	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	95	GLY	0	-0.010	0.040	32.039	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	96	PRO	0	0.021	0.002	29.097	0.004	0.004	0.000	0.000	0.000	0.000
96	A	97	VAL	0	0.017	0.003	26.461	0.005	0.005	0.000	0.000	0.000	0.000
97	A	98	TYR	0	-0.019	-0.012	23.082	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	99	ILE	0	0.008	0.016	19.918	0.007	0.007	0.000	0.000	0.000	0.000
99	A	100	HIS	0	0.033	0.008	17.552	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	101	GLY	0	0.062	0.014	15.242	0.010	0.010	0.000	0.000	0.000	0.000
101	A	102	HIS	0	-0.071	0.009	9.245	0.051	0.051	0.000	0.000	0.000	0.000
102	A	103	ASN	0	-0.032	-0.014	10.636	-0.050	-0.050	0.000	0.000	0.000	0.000
103	A	104	ILE	0	0.022	0.006	7.285	-0.133	-0.133	0.000	0.000	0.000	0.000
104	A	105	LYS	1	0.928	0.960	7.479	1.122	1.122	0.000	0.000	0.000	0.000
105	A	106	ASP	-1	-0.892	-0.937	7.095	-1.643	-1.643	0.000	0.000	0.000	0.000
106	A	107	ASP	-1	-0.811	-0.882	8.057	-0.619	-0.619	0.000	0.000	0.000	0.000
107	A	108	NME	0	-0.007	0.024	8.448	-0.137	-0.137	0.000	0.000	0.000	0.000
108	E	401	MG2	2	-0.903	-0.015	36.397	0.107	0.107	0.000	0.000	0.000	0.000
109	A	403	HOH	0	0.159	0.029	36.520	0.000	0.000	0.000	0.000	0.000	0.000
110	A	404	HOH	0	0.094	-0.004	35.970	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	405	HOH	0	0.099	0.003	34.911	0.000	0.000	0.000	0.000	0.000	0.000
112	A	406	HOH	0	0.133	0.034	36.610	0.000	0.000	0.000	0.000	0.000	0.000
113	A	407	HOH	0	0.076	0.004	38.197	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	408	HOH	0	-0.083	-0.107	31.616	0.002	0.002	0.000	0.000	0.000	0.000
115	A	409	HOH	0	-0.003	-0.009	29.167	0.001	0.001	0.000	0.000	0.000	0.000
116	A	410	HOH	0	-0.033	-0.020	22.290	0.003	0.003	0.000	0.000	0.000	0.000
117	A	411	HOH	0	-0.034	-0.056	23.164	0.002	0.002	0.000	0.000	0.000	0.000
118	A	412	HOH	0	0.001	-0.013	35.561	0.000	0.000	0.000	0.000	0.000	0.000
119	A	413	HOH	0	-0.029	-0.014	34.477	0.001	0.001	0.000	0.000	0.000	0.000
120	A	414	HOH	0	0.036	0.021	26.459	0.000	0.000	0.000	0.000	0.000	0.000
121	A	415	HOH	0	-0.022	-0.038	36.646	0.000	0.000	0.000	0.000	0.000	0.000
122	A	416	HOH	0	-0.040	-0.024	10.698	-0.025	-0.025	0.000	0.000	0.000	0.000
123	A	417	HOH	0	-0.027	-0.035	19.853	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	419	HOH	0	0.058	0.029	16.400	-0.011	-0.011	0.000	0.000	0.000	0.000
125	A	420	HOH	0	-0.039	-0.018	22.214	0.004	0.004	0.000	0.000	0.000	0.000
126	A	421	HOH	0	-0.024	-0.017	38.791	0.000	0.000	0.000	0.000	0.000	0.000
127	A	422	HOH	0	0.026	0.019	27.975	0.000	0.000	0.000	0.000	0.000	0.000
128	A	424	HOH	0	0.021	0.014	30.055	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	428	HOH	0	-0.003	-0.015	13.405	-0.027	-0.027	0.000	0.000	0.000	0.000
130	A	429	HOH	0	0.005	0.014	19.781	0.005	0.005	0.000	0.000	0.000	0.000
131	A	430	HOH	0	-0.052	-0.043	6.122	0.165	0.165	0.000	0.000	0.000	0.000
132	A	431	HOH	0	-0.062	-0.059	34.537	0.001	0.001	0.000	0.000	0.000	0.000
133	A	432	HOH	0	-0.047	-0.055	36.369	0.001	0.001	0.000	0.000	0.000	0.000
134	A	433	HOH	0	-0.022	-0.021	21.817	0.002	0.002	0.000	0.000	0.000	0.000
135	A	434	HOH	0	0.018	0.022	26.792	0.001	0.001	0.000	0.000	0.000	0.000
136	A	435	HOH	0	-0.051	-0.048	10.448	0.051	0.051	0.000	0.000	0.000	0.000
137	A	437	HOH	0	0.014	0.004	21.607	-0.008	-0.008	0.000	0.000	0.000	0.000
138	A	438	HOH	0	-0.002	0.000	25.541	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	440	HOH	0	-0.006	-0.022	11.888	0.012	0.012	0.000	0.000	0.000	0.000
140	A	441	HOH	0	-0.042	-0.030	27.053	0.002	0.002	0.000	0.000	0.000	0.000
141	A	442	HOH	0	0.030	0.005	34.513	0.000	0.000	0.000	0.000	0.000	0.000
142	A	443	HOH	0	0.049	0.030	10.545	-0.008	-0.008	0.000	0.000	0.000	0.000
143	A	445	HOH	0	-0.047	-0.033	12.380	0.000	0.000	0.000	0.000	0.000	0.000
144	A	447	HOH	0	0.035	0.021	10.439	0.012	0.012	0.000	0.000	0.000	0.000
145	A	448	HOH	0	-0.050	-0.037	19.729	0.006	0.006	0.000	0.000	0.000	0.000
146	A	450	HOH	0	-0.039	-0.019	35.060	0.002	0.002	0.000	0.000	0.000	0.000
147	A	451	HOH	0	-0.042	-0.028	42.061	0.000	0.000	0.000	0.000	0.000	0.000
148	A	452	HOH	0	-0.055	-0.058	17.590	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	457	HOH	0	-0.006	0.010	35.260	0.000	0.000	0.000	0.000	0.000	0.000
150	A	461	HOH	0	0.006	0.001	35.373	0.000	0.000	0.000	0.000	0.000	0.000
151	A	462	HOH	0	0.013	0.003	43.577	0.000	0.000	0.000	0.000	0.000	0.000
152	A	463	HOH	0	-0.028	-0.012	42.529	0.000	0.000	0.000	0.000	0.000	0.000
153	A	464	HOH	0	-0.041	-0.028	34.752	0.001	0.001	0.000	0.000	0.000	0.000
154	A	467	HOH	0	0.017	0.013	27.769	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	468	HOH	0	-0.018	-0.007	12.103	0.023	0.023	0.000	0.000	0.000	0.000
156	A	469	HOH	0	-0.002	0.003	8.181	0.098	0.098	0.000	0.000	0.000	0.000
157	A	472	HOH	0	-0.069	-0.070	13.799	0.009	0.009	0.000	0.000	0.000	0.000
158	B	150	HOH	0	-0.045	-0.036	37.409	0.000	0.000	0.000	0.000	0.000	0.000
159	E	402	HOH	0	0.039	0.024	20.981	0.000	0.000	0.000	0.000	0.000	0.000
160	E	427	HOH	0	-0.025	-0.012	22.895	0.004	0.004	0.000	0.000	0.000	0.000

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