FMO DATABASE

FMODB ID: MM77Z

Calculation Name: 2VTY-A-Xray311

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: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	147
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1297049.136193
FMO2-HF: Nuclear repulsion	1235346.847835
FMO2-HF: Total energy	-61702.288358
FMO2-MP2: Total energy	-61874.818288

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:33:ACE )

Summations of interaction energy for fragment #1(A:33: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.
1.983	-2.782	13.317	-5.733	-2.817	-0.007

Interaction energy analysis for fragmet #1(A:33:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.021 / q_NPA : -0.030

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	35	TYR	0	0.000	-0.010	3.801	1.178	1.999	-0.007	-0.457	-0.358	0.000
4	A	36	PRO	0	-0.009	0.020	6.847	0.171	0.171	0.000	0.000	0.000	0.000
5	A	37	LEU	0	-0.018	-0.024	3.779	0.044	0.167	0.003	-0.035	-0.091	0.000
6	A	38	PRO	0	0.016	0.006	6.555	-0.380	-0.380	0.000	0.000	0.000	0.000
7	A	39	GLU	-1	-0.815	-0.897	3.681	-4.552	-4.174	0.029	-0.324	-0.082	-0.002
8	A	40	ASN	0	-0.029	-0.039	5.075	0.456	0.550	0.000	-0.003	-0.091	0.000
9	A	41	MET	0	-0.036	-0.027	6.854	0.119	0.119	0.000	0.000	0.000	0.000
10	A	42	VAL	0	0.052	0.060	2.163	4.164	-2.244	13.292	-4.886	-1.997	-0.005
11	A	43	TYR	0	0.097	0.059	4.229	-0.112	-0.038	0.000	-0.022	-0.052	0.000
12	A	44	ARG	1	0.874	0.940	5.977	-0.263	-0.263	0.000	0.000	0.000	0.000
13	A	45	PHE	0	-0.018	-0.015	7.158	-0.141	-0.141	0.000	0.000	0.000	0.000
14	A	46	ASP	-1	-0.821	-0.900	5.193	2.039	2.192	0.000	-0.006	-0.146	0.000
15	A	47	LYS	1	0.857	0.935	8.162	-0.509	-0.509	0.000	0.000	0.000	0.000
16	A	48	SER	0	-0.130	-0.071	11.112	-0.090	-0.090	0.000	0.000	0.000	0.000
17	A	49	THR	0	0.020	0.002	10.552	-0.049	-0.049	0.000	0.000	0.000	0.000
18	A	50	ASN	0	0.048	0.025	13.077	-0.079	-0.079	0.000	0.000	0.000	0.000
19	A	51	ILE	0	0.039	0.005	14.115	-0.036	-0.036	0.000	0.000	0.000	0.000
20	A	52	LEU	0	-0.035	-0.028	14.635	-0.036	-0.036	0.000	0.000	0.000	0.000
21	A	53	ASP	-1	-0.880	-0.913	14.208	0.383	0.383	0.000	0.000	0.000	0.000
22	A	54	TYR	0	-0.143	-0.085	17.187	-0.058	-0.058	0.000	0.000	0.000	0.000
23	A	55	LEU	0	-0.079	-0.036	20.080	-0.026	-0.026	0.000	0.000	0.000	0.000
24	A	56	SER	0	0.046	0.029	20.968	0.011	0.011	0.000	0.000	0.000	0.000
25	A	57	THR	0	-0.061	-0.030	21.876	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	58	GLU	-1	-0.819	-0.927	25.453	0.142	0.142	0.000	0.000	0.000	0.000
27	A	59	ARG	1	0.928	0.965	27.890	-0.088	-0.088	0.000	0.000	0.000	0.000
28	A	60	ASP	-1	-0.860	-0.930	24.770	0.135	0.135	0.000	0.000	0.000	0.000
29	A	61	HIS	0	0.058	0.030	22.257	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	62	VAL	0	0.011	0.009	26.682	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	63	MET	0	-0.086	-0.041	28.969	-0.011	-0.011	0.000	0.000	0.000	0.000
32	A	64	MET	0	0.028	0.023	23.233	-0.010	-0.010	0.000	0.000	0.000	0.000
33	A	65	ALA	0	0.006	0.013	27.945	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	66	VAL	0	-0.012	-0.013	30.025	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	67	ARG	1	0.972	0.957	29.184	-0.102	-0.102	0.000	0.000	0.000	0.000
36	A	68	TYR	0	0.019	0.023	27.972	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	69	TYR	0	0.028	0.015	30.500	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	70	MET	0	-0.037	-0.026	33.901	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	71	SER	0	-0.014	-0.007	31.693	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	72	LYS	1	0.926	0.973	32.104	-0.084	-0.084	0.000	0.000	0.000	0.000
41	A	73	GLN	0	0.006	0.006	33.857	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	74	ARG	1	0.898	0.959	36.833	-0.052	-0.052	0.000	0.000	0.000	0.000
43	A	75	LEU	0	0.018	0.005	32.569	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	76	ASP	-1	-0.886	-0.950	36.083	0.064	0.064	0.000	0.000	0.000	0.000
45	A	77	ASP	-1	-0.976	-1.004	38.280	0.041	0.041	0.000	0.000	0.000	0.000
46	A	78	LEU	0	0.013	0.008	38.038	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	79	TYR	0	0.039	0.024	38.725	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	80	ARG	1	0.914	0.948	40.617	-0.053	-0.053	0.000	0.000	0.000	0.000
49	A	81	GLN	0	-0.009	0.009	43.840	0.000	0.000	0.000	0.000	0.000	0.000
50	A	82	LEU	0	-0.061	-0.018	40.564	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	83	PRO	0	0.019	0.023	45.006	0.000	0.000	0.000	0.000	0.000	0.000
52	A	84	THR	0	0.043	-0.014	45.964	0.001	0.001	0.000	0.000	0.000	0.000
53	A	85	LYS	1	0.993	1.019	46.083	-0.020	-0.020	0.000	0.000	0.000	0.000
54	A	86	THR	0	0.061	0.017	41.754	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	87	ARG	1	0.843	0.920	41.576	-0.035	-0.035	0.000	0.000	0.000	0.000
56	A	88	SER	0	0.054	0.047	41.300	0.001	0.001	0.000	0.000	0.000	0.000
57	A	89	TYR	0	0.037	0.012	41.151	0.000	0.000	0.000	0.000	0.000	0.000
58	A	90	ILE	0	-0.046	-0.031	36.229	0.001	0.001	0.000	0.000	0.000	0.000
59	A	91	ASP	-1	-0.901	-0.949	36.862	0.038	0.038	0.000	0.000	0.000	0.000
60	A	92	ILE	0	0.012	0.010	37.506	0.001	0.001	0.000	0.000	0.000	0.000
61	A	93	ILE	0	-0.030	-0.024	33.075	0.000	0.000	0.000	0.000	0.000	0.000
62	A	94	ASN	0	0.012	0.006	32.878	0.003	0.003	0.000	0.000	0.000	0.000
63	A	95	ILE	0	-0.003	0.006	33.011	0.001	0.001	0.000	0.000	0.000	0.000
64	A	96	TYR	0	-0.027	-0.016	33.771	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	97	CYS	0	-0.062	-0.029	29.316	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	98	ASP	-1	-0.863	-0.943	28.579	0.059	0.059	0.000	0.000	0.000	0.000
67	A	99	LYS	1	0.902	0.971	28.876	-0.018	-0.018	0.000	0.000	0.000	0.000
68	A	100	VAL	0	-0.003	0.000	26.410	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	101	SER	0	-0.020	-0.036	24.669	0.001	0.001	0.000	0.000	0.000	0.000
70	A	102	ASN	0	-0.033	-0.022	24.034	0.012	0.012	0.000	0.000	0.000	0.000
71	A	103	ASP	-1	-0.939	-0.965	25.523	0.026	0.026	0.000	0.000	0.000	0.000
72	A	104	TYR	0	-0.112	-0.050	22.997	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	105	NME	0	-0.066	0.002	21.394	0.006	0.006	0.000	0.000	0.000	0.000
74	A	113	ACE	0	-0.008	-0.013	14.765	0.002	0.002	0.000	0.000	0.000	0.000
75	A	114	MET	0	0.036	-0.001	15.487	-0.016	-0.016	0.000	0.000	0.000	0.000
76	A	115	ALA	0	0.020	0.011	18.249	0.002	0.002	0.000	0.000	0.000	0.000
77	A	116	SER	0	-0.008	0.015	15.000	-0.016	-0.016	0.000	0.000	0.000	0.000
78	A	117	THR	0	-0.012	0.013	18.132	0.016	0.016	0.000	0.000	0.000	0.000
79	A	118	LYS	1	0.985	0.975	19.274	-0.127	-0.127	0.000	0.000	0.000	0.000
80	A	119	SER	0	-0.061	-0.033	22.431	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	120	PHE	0	0.006	-0.010	22.731	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	121	THR	0	0.031	0.017	24.376	0.003	0.003	0.000	0.000	0.000	0.000
83	A	122	VAL	0	0.042	0.020	26.989	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	123	TYR	0	-0.026	-0.009	28.302	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	124	ASP	-1	-0.848	-0.926	28.762	0.006	0.006	0.000	0.000	0.000	0.000
86	A	125	ILE	0	0.039	0.031	24.152	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	126	ASN	0	0.051	0.046	28.618	0.001	0.001	0.000	0.000	0.000	0.000
88	A	127	ASN	0	-0.002	-0.006	31.920	0.000	0.000	0.000	0.000	0.000	0.000
89	A	128	GLU	-1	-0.919	-0.959	27.954	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	129	VAL	0	-0.003	-0.008	29.913	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	130	ASN	0	-0.002	-0.018	32.409	0.000	0.000	0.000	0.000	0.000	0.000
92	A	131	THR	0	-0.047	-0.014	34.890	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	132	ILE	0	0.014	0.012	30.500	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	133	MET	0	-0.053	-0.013	34.405	0.000	0.000	0.000	0.000	0.000	0.000
95	A	134	LEU	0	0.004	-0.007	37.326	0.000	0.000	0.000	0.000	0.000	0.000
96	A	135	ASP	-1	-0.905	-0.927	37.838	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	136	ASN	0	-0.056	-0.029	35.050	0.001	0.001	0.000	0.000	0.000	0.000
98	A	137	LYS	1	0.972	0.981	38.407	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	138	GLY	0	0.043	0.034	38.329	0.001	0.001	0.000	0.000	0.000	0.000
100	A	139	LEU	0	0.082	0.038	37.226	0.001	0.001	0.000	0.000	0.000	0.000
101	A	140	GLY	0	0.009	-0.005	34.466	0.002	0.002	0.000	0.000	0.000	0.000
102	A	141	VAL	0	0.016	0.007	31.981	0.002	0.002	0.000	0.000	0.000	0.000
103	A	142	ARG	1	0.758	0.848	32.414	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	143	LEU	0	0.024	0.012	32.603	0.004	0.004	0.000	0.000	0.000	0.000
105	A	144	ALA	0	-0.001	0.001	28.582	0.005	0.005	0.000	0.000	0.000	0.000
106	A	145	THR	0	-0.001	-0.014	28.040	0.003	0.003	0.000	0.000	0.000	0.000
107	A	146	ILE	0	0.042	0.032	28.740	0.005	0.005	0.000	0.000	0.000	0.000
108	A	147	SER	0	0.008	0.021	25.867	0.008	0.008	0.000	0.000	0.000	0.000
109	A	148	PHE	0	-0.019	-0.007	22.164	0.010	0.010	0.000	0.000	0.000	0.000
110	A	149	ILE	0	0.026	0.001	24.054	0.009	0.009	0.000	0.000	0.000	0.000
111	A	150	THR	0	-0.019	-0.033	25.280	0.009	0.009	0.000	0.000	0.000	0.000
112	A	151	GLU	-1	-0.836	-0.898	18.266	0.143	0.143	0.000	0.000	0.000	0.000
113	A	152	LEU	0	-0.041	-0.025	20.785	0.016	0.016	0.000	0.000	0.000	0.000
114	A	153	GLY	0	-0.024	-0.032	22.034	0.010	0.010	0.000	0.000	0.000	0.000
115	A	154	ARG	1	0.865	0.922	20.307	-0.092	-0.092	0.000	0.000	0.000	0.000
116	A	155	ARG	1	0.878	0.940	15.493	-0.089	-0.089	0.000	0.000	0.000	0.000
117	A	156	CYS	0	-0.050	0.002	18.793	0.011	0.011	0.000	0.000	0.000	0.000
118	A	157	MET	0	0.044	0.033	17.303	0.001	0.001	0.000	0.000	0.000	0.000
119	A	158	ASN	0	-0.030	-0.022	21.740	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	159	PRO	0	0.054	0.024	25.288	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	160	VAL	0	0.050	0.006	28.056	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	161	LYS	1	0.889	0.950	25.381	-0.073	-0.073	0.000	0.000	0.000	0.000
123	A	162	THR	0	0.049	0.025	25.744	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	163	ILE	0	0.043	0.025	27.765	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	164	LYS	1	0.928	0.974	31.314	-0.053	-0.053	0.000	0.000	0.000	0.000
126	A	165	MET	0	-0.005	0.017	24.880	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	166	PHE	0	0.004	0.007	26.754	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	167	THR	0	0.001	-0.010	31.652	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	168	LEU	0	-0.039	-0.014	32.725	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	169	LEU	0	0.048	0.003	29.949	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	170	SER	0	-0.056	-0.010	33.356	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	171	HIS	0	-0.013	-0.012	35.624	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	172	THR	0	-0.080	-0.075	34.859	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	173	ILE	0	-0.025	-0.010	31.769	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	174	CYS	0	-0.106	-0.044	36.190	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	175	ASP	-1	-0.708	-0.817	39.600	0.010	0.010	0.000	0.000	0.000	0.000
137	A	176	ASP	-1	-0.865	-0.951	41.746	0.012	0.012	0.000	0.000	0.000	0.000
138	A	177	CYS	0	-0.061	-0.008	42.029	0.000	0.000	0.000	0.000	0.000	0.000
139	A	178	PHE	0	0.016	-0.012	36.874	0.001	0.001	0.000	0.000	0.000	0.000
140	A	179	VAL	0	-0.009	-0.006	41.053	0.001	0.001	0.000	0.000	0.000	0.000
141	A	180	ASP	-1	-0.871	-0.933	43.794	0.011	0.011	0.000	0.000	0.000	0.000
142	A	181	TYR	0	-0.059	-0.047	41.198	0.000	0.000	0.000	0.000	0.000	0.000
143	A	182	ILE	0	-0.062	-0.032	38.862	0.001	0.001	0.000	0.000	0.000	0.000
144	A	183	THR	0	-0.110	-0.064	42.948	0.000	0.000	0.000	0.000	0.000	0.000
145	A	184	ASP	-1	-0.894	-0.931	46.291	0.010	0.010	0.000	0.000	0.000	0.000
146	A	185	ILE	0	-0.155	-0.075	40.746	0.000	0.000	0.000	0.000	0.000	0.000
147	A	186	SER	-1	-0.977	-0.977	44.534	0.020	0.020	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:33:ACE )