FMO DATABASE

FMODB ID: 7GQ2K

Calculation Name: 2VTY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2VTY

Chain ID: A

ChEMBL ID:

UniProt ID: O57173

Base Structure: X-ray

Registration Date: 2023-06-19

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	144
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1284667.622097
FMO2-HF: Nuclear repulsion	1223287.235442
FMO2-HF: Total energy	-61380.386655
FMO2-MP2: Total energy	-61551.926114

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:34:VAL)

Summations of interaction energy for fragment #1(A:34:VAL)

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.
-12.002	-4.211	1.408	-3.986	-5.211	-0.026

Interaction energy analysis for fragmet #1(A:34:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.046 / q_NPA : 0.015

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	36	PRO	0	-0.009	0.021	3.740	-1.679	1.022	-0.024	-1.280	-1.396	-0.001
4	A	37	LEU	0	-0.009	-0.020	3.012	-0.398	0.372	0.037	-0.203	-0.604	-0.001
5	A	38	PRO	0	0.010	0.005	3.988	-1.426	-1.407	0.000	-0.097	0.078	0.000
6	A	39	GLU	-1	-0.813	-0.899	2.566	-11.532	-7.999	1.120	-2.095	-2.558	-0.025
7	A	40	ASN	0	-0.034	-0.041	4.807	0.673	0.753	-0.001	-0.003	-0.075	0.000
8	A	41	MET	0	-0.034	-0.026	6.265	0.523	0.523	0.000	0.000	0.000	0.000
9	A	42	VAL	0	0.077	0.042	2.658	-0.516	0.172	0.276	-0.308	-0.656	0.001
10	A	43	TYR	0	0.086	0.056	5.712	0.595	0.595	0.000	0.000	0.000	0.000
11	A	44	ARG	1	0.870	0.938	7.761	1.050	1.050	0.000	0.000	0.000	0.000
12	A	45	PHE	0	-0.018	-0.015	8.727	0.138	0.138	0.000	0.000	0.000	0.000
13	A	46	ASP	-1	-0.815	-0.898	7.522	0.131	0.131	0.000	0.000	0.000	0.000
14	A	47	LYS	1	0.862	0.936	10.476	0.411	0.411	0.000	0.000	0.000	0.000
15	A	48	SER	0	-0.135	-0.074	13.246	0.052	0.052	0.000	0.000	0.000	0.000
16	A	49	THR	0	0.020	0.002	12.817	0.043	0.043	0.000	0.000	0.000	0.000
17	A	50	ASN	0	0.050	0.025	15.386	0.018	0.018	0.000	0.000	0.000	0.000
18	A	51	ILE	0	0.036	0.004	16.465	0.016	0.016	0.000	0.000	0.000	0.000
19	A	52	LEU	0	-0.034	-0.028	16.881	0.006	0.006	0.000	0.000	0.000	0.000
20	A	53	ASP	-1	-0.880	-0.913	16.634	0.090	0.090	0.000	0.000	0.000	0.000
21	A	54	TYR	0	-0.143	-0.085	19.657	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	55	LEU	0	-0.081	-0.037	22.483	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	56	SER	0	0.047	0.030	23.583	0.012	0.012	0.000	0.000	0.000	0.000
24	A	57	THR	0	-0.059	-0.028	24.488	0.007	0.007	0.000	0.000	0.000	0.000
25	A	58	GLU	-1	-0.819	-0.927	28.065	0.049	0.049	0.000	0.000	0.000	0.000
26	A	59	ARG	1	0.929	0.965	30.392	-0.027	-0.027	0.000	0.000	0.000	0.000
27	A	60	ASP	-1	-0.862	-0.932	27.317	0.029	0.029	0.000	0.000	0.000	0.000
28	A	61	HIS	0	0.060	0.030	24.527	-0.018	-0.018	0.000	0.000	0.000	0.000
29	A	62	VAL	0	0.009	0.009	28.982	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	63	MET	0	-0.087	-0.041	31.346	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	64	MET	0	0.030	0.023	25.579	-0.009	-0.009	0.000	0.000	0.000	0.000
32	A	65	ALA	0	0.006	0.012	30.291	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	66	VAL	0	-0.012	-0.012	32.332	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	67	ARG	1	0.974	0.958	31.521	0.006	0.006	0.000	0.000	0.000	0.000
35	A	68	TYR	0	0.017	0.022	30.184	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	69	TYR	0	0.029	0.015	32.788	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	70	MET	0	-0.036	-0.025	36.172	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	71	SER	0	-0.014	-0.007	33.954	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	72	LYS	1	0.925	0.972	34.236	0.033	0.033	0.000	0.000	0.000	0.000
40	A	73	GLN	0	0.012	0.008	36.047	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	74	ARG	1	0.895	0.958	39.046	0.031	0.031	0.000	0.000	0.000	0.000
42	A	75	LEU	0	0.016	0.005	34.656	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	76	ASP	-1	-0.885	-0.950	38.114	-0.039	-0.039	0.000	0.000	0.000	0.000
44	A	77	ASP	-1	-0.975	-1.003	40.360	-0.027	-0.027	0.000	0.000	0.000	0.000
45	A	78	LEU	0	0.013	0.009	40.088	0.000	0.000	0.000	0.000	0.000	0.000
46	A	79	TYR	0	0.035	0.021	40.694	0.001	0.001	0.000	0.000	0.000	0.000
47	A	80	ARG	1	0.916	0.948	42.600	0.029	0.029	0.000	0.000	0.000	0.000
48	A	81	GLN	0	-0.006	0.011	45.840	0.001	0.001	0.000	0.000	0.000	0.000
49	A	82	LEU	0	-0.060	-0.017	42.492	0.000	0.000	0.000	0.000	0.000	0.000
50	A	83	PRO	0	0.022	0.025	46.932	0.000	0.000	0.000	0.000	0.000	0.000
51	A	84	THR	0	0.049	-0.011	47.764	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	85	LYS	1	0.985	1.014	47.754	0.038	0.038	0.000	0.000	0.000	0.000
53	A	86	THR	0	0.063	0.017	43.560	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	87	ARG	1	0.853	0.927	43.320	0.037	0.037	0.000	0.000	0.000	0.000
55	A	88	SER	0	0.039	0.039	42.914	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	89	TYR	0	0.025	0.002	42.760	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	90	ILE	0	-0.036	-0.024	37.951	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	91	ASP	-1	-0.895	-0.946	38.444	-0.063	-0.063	0.000	0.000	0.000	0.000
59	A	92	ILE	0	-0.003	0.000	38.839	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	93	ILE	0	-0.025	-0.020	34.625	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	94	ASN	0	0.019	0.010	34.296	-0.009	-0.009	0.000	0.000	0.000	0.000
62	A	95	ILE	0	-0.006	0.004	34.212	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	96	TYR	0	-0.030	-0.018	34.856	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	97	CYS	0	-0.055	-0.025	30.731	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	98	ASP	-1	-0.862	-0.942	29.752	-0.114	-0.114	0.000	0.000	0.000	0.000
66	A	99	LYS	1	0.899	0.969	29.764	0.109	0.109	0.000	0.000	0.000	0.000
67	A	100	VAL	0	-0.010	-0.004	27.312	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	101	SER	0	-0.007	-0.007	25.666	-0.019	-0.019	0.000	0.000	0.000	0.000
69	A	102	ASN	0	-0.041	0.012	24.807	-0.022	-0.022	0.000	0.000	0.000	0.000
70	A	103	ASP	-1	-0.931	-0.962	25.855	-0.147	-0.147	0.000	0.000	0.000	0.000
71	A	104	TYR	0	-0.172	-0.103	21.961	-0.028	-0.028	0.000	0.000	0.000	0.000
72	A	114	MET	0	0.040	0.004	18.068	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	115	ALA	0	0.013	-0.001	19.900	0.020	0.020	0.000	0.000	0.000	0.000
74	A	116	SER	0	-0.006	0.011	17.101	0.009	0.009	0.000	0.000	0.000	0.000
75	A	117	THR	0	-0.020	0.010	20.244	0.024	0.024	0.000	0.000	0.000	0.000
76	A	118	LYS	1	0.987	0.976	21.228	0.016	0.016	0.000	0.000	0.000	0.000
77	A	119	SER	0	-0.062	-0.034	24.273	0.003	0.003	0.000	0.000	0.000	0.000
78	A	120	PHE	0	0.004	-0.010	24.621	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	121	THR	0	0.032	0.018	26.185	0.009	0.009	0.000	0.000	0.000	0.000
80	A	122	VAL	0	0.045	0.021	28.657	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	123	TYR	0	-0.026	-0.010	30.006	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	124	ASP	-1	-0.849	-0.925	30.132	-0.076	-0.076	0.000	0.000	0.000	0.000
83	A	125	ILE	0	0.038	0.030	25.648	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	126	ASN	0	0.053	0.047	30.034	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	127	ASN	0	-0.004	-0.007	33.418	0.002	0.002	0.000	0.000	0.000	0.000
86	A	128	GLU	-1	-0.919	-0.959	29.113	-0.115	-0.115	0.000	0.000	0.000	0.000
87	A	129	VAL	0	0.000	-0.007	31.247	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	130	ASN	0	-0.002	-0.018	33.668	0.002	0.002	0.000	0.000	0.000	0.000
89	A	131	THR	0	-0.049	-0.015	35.940	0.004	0.004	0.000	0.000	0.000	0.000
90	A	132	ILE	0	0.018	0.013	31.465	0.000	0.000	0.000	0.000	0.000	0.000
91	A	133	MET	0	-0.055	-0.015	35.555	0.000	0.000	0.000	0.000	0.000	0.000
92	A	134	LEU	0	0.001	-0.009	38.439	0.004	0.004	0.000	0.000	0.000	0.000
93	A	135	ASP	-1	-0.902	-0.925	38.666	-0.075	-0.075	0.000	0.000	0.000	0.000
94	A	136	ASN	0	-0.053	-0.027	35.805	0.004	0.004	0.000	0.000	0.000	0.000
95	A	137	LYS	1	0.972	0.981	39.265	0.066	0.066	0.000	0.000	0.000	0.000
96	A	138	GLY	0	0.044	0.034	39.199	0.002	0.002	0.000	0.000	0.000	0.000
97	A	139	LEU	0	0.073	0.033	38.347	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	140	GLY	0	0.008	-0.006	35.463	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	141	VAL	0	0.023	0.011	32.942	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	142	ARG	1	0.757	0.847	33.570	0.075	0.075	0.000	0.000	0.000	0.000
101	A	143	LEU	0	0.015	0.006	33.838	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	144	ALA	0	0.003	0.003	29.638	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	145	THR	0	0.004	-0.012	29.323	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	146	ILE	0	0.036	0.030	30.215	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	147	SER	0	0.006	0.019	27.234	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	148	PHE	0	-0.020	-0.006	23.452	-0.010	-0.010	0.000	0.000	0.000	0.000
107	A	149	ILE	0	0.029	0.002	25.633	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	150	THR	0	-0.021	-0.035	27.060	0.006	0.006	0.000	0.000	0.000	0.000
109	A	151	GLU	-1	-0.836	-0.898	19.988	-0.218	-0.218	0.000	0.000	0.000	0.000
110	A	152	LEU	0	-0.030	-0.020	22.572	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	153	GLY	0	-0.035	-0.036	23.986	0.007	0.007	0.000	0.000	0.000	0.000
112	A	154	ARG	1	0.868	0.922	22.289	0.164	0.164	0.000	0.000	0.000	0.000
113	A	155	ARG	1	0.886	0.944	16.922	0.278	0.278	0.000	0.000	0.000	0.000
114	A	156	CYS	0	-0.052	0.001	20.927	0.011	0.011	0.000	0.000	0.000	0.000
115	A	157	MET	0	0.045	0.034	19.554	0.013	0.013	0.000	0.000	0.000	0.000
116	A	158	ASN	0	-0.028	-0.021	24.002	0.015	0.015	0.000	0.000	0.000	0.000
117	A	159	PRO	0	0.054	0.024	27.525	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	160	VAL	0	0.049	0.006	30.302	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	161	LYS	1	0.889	0.950	27.417	0.057	0.057	0.000	0.000	0.000	0.000
120	A	162	THR	0	0.049	0.026	27.882	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	163	ILE	0	0.041	0.024	29.857	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	164	LYS	1	0.930	0.974	33.406	0.041	0.041	0.000	0.000	0.000	0.000
123	A	165	MET	0	-0.005	0.018	26.792	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	166	PHE	0	0.006	0.007	28.735	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	167	THR	0	-0.002	-0.011	33.563	0.001	0.001	0.000	0.000	0.000	0.000
126	A	168	LEU	0	-0.036	-0.013	34.475	0.001	0.001	0.000	0.000	0.000	0.000
127	A	169	LEU	0	0.047	0.004	31.615	0.000	0.000	0.000	0.000	0.000	0.000
128	A	170	SER	0	-0.055	-0.011	35.053	0.000	0.000	0.000	0.000	0.000	0.000
129	A	171	HIS	0	-0.015	-0.013	37.351	0.004	0.004	0.000	0.000	0.000	0.000
130	A	172	THR	0	-0.079	-0.075	36.321	0.002	0.002	0.000	0.000	0.000	0.000
131	A	173	ILE	0	-0.023	-0.008	33.335	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	174	CYS	0	-0.110	-0.047	37.677	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	175	ASP	-1	-0.704	-0.814	41.133	-0.067	-0.067	0.000	0.000	0.000	0.000
134	A	176	ASP	-1	-0.861	-0.949	43.163	-0.049	-0.049	0.000	0.000	0.000	0.000
135	A	177	CYS	0	-0.061	-0.008	43.159	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	178	PHE	0	0.019	-0.009	38.337	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	179	VAL	0	-0.009	-0.007	42.384	0.000	0.000	0.000	0.000	0.000	0.000
138	A	180	ASP	-1	-0.867	-0.931	45.233	-0.050	-0.050	0.000	0.000	0.000	0.000
139	A	181	TYR	0	-0.052	-0.040	42.279	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	182	ILE	0	-0.045	-0.019	40.254	0.000	0.000	0.000	0.000	0.000	0.000
141	A	183	THR	0	-0.112	-0.074	44.324	0.002	0.002	0.000	0.000	0.000	0.000
142	A	184	ASP	-1	-0.881	-0.920	47.503	-0.051	-0.051	0.000	0.000	0.000	0.000
143	A	185	ILE	0	-0.118	-0.054	41.988	0.000	0.000	0.000	0.000	0.000	0.000
144	A	186	SER	0	-0.086	-0.032	45.963	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:34:VAL)