FMO DATABASE

FMODB ID: ZNNNN

Calculation Name: 3V30-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3V30

Chain ID: A

ChEMBL ID:

UniProt ID: P48382

Base Structure: X-ray

Registration Date: 2023-09-27

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	161
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1529085.976017
FMO2-HF: Nuclear repulsion	1467519.545762
FMO2-HF: Total energy	-61566.430254
FMO2-MP2: Total energy	-61749.613205

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:92:LEU)

Summations of interaction energy for fragment #1(A:92:LEU)

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.
-11.604	-4.641	5.56	-3.794	-8.728	-0.014

Interaction energy analysis for fragmet #1(A:92:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.011 / q_NPA : -0.009

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	94	ILE	0	0.074	0.016	3.149	-2.381	-0.380	0.106	-1.022	-1.085	0.000
4	A	95	HIS	0	-0.046	-0.022	5.846	-0.003	-0.003	0.000	0.000	0.000	0.000
5	A	96	GLN	0	0.025	0.009	2.290	-1.349	-0.548	2.613	-0.929	-2.485	-0.001
6	A	97	LEU	0	-0.011	0.008	2.466	-2.349	-0.624	1.876	-0.875	-2.726	-0.005
7	A	98	ALA	0	-0.018	-0.009	4.324	0.204	0.345	0.001	-0.025	-0.117	0.000
8	A	99	ALA	0	-0.049	-0.031	5.973	0.139	0.139	0.000	0.000	0.000	0.000
9	A	100	GLN	0	-0.034	-0.025	2.763	-2.433	-0.720	0.944	-0.852	-1.805	-0.008
10	A	101	GLY	0	0.047	0.047	5.811	0.051	0.051	0.000	0.000	0.000	0.000
11	A	102	GLU	-1	-0.904	-0.939	3.262	-2.414	-2.079	0.022	-0.065	-0.292	0.000
12	A	103	LEU	0	-0.010	-0.017	6.514	-0.128	-0.128	0.000	0.000	0.000	0.000
13	A	104	ASP	-1	-0.903	-0.955	9.789	-0.815	-0.815	0.000	0.000	0.000	0.000
14	A	105	GLN	0	-0.042	-0.029	4.020	-0.650	-0.480	-0.001	-0.016	-0.152	0.000
15	A	106	LEU	0	-0.004	-0.002	7.642	0.021	0.021	0.000	0.000	0.000	0.000
16	A	107	LYS	1	0.936	0.961	8.285	0.876	0.876	0.000	0.000	0.000	0.000
17	A	108	GLU	-1	-0.895	-0.926	9.534	-0.507	-0.507	0.000	0.000	0.000	0.000
18	A	109	HIS	0	-0.044	-0.024	4.473	0.077	0.154	-0.001	-0.010	-0.066	0.000
19	A	110	LEU	0	-0.029	-0.014	9.508	0.196	0.196	0.000	0.000	0.000	0.000
20	A	111	ARG	1	0.867	0.937	12.896	0.739	0.739	0.000	0.000	0.000	0.000
21	A	112	LYS	1	0.850	0.907	14.158	0.381	0.381	0.000	0.000	0.000	0.000
22	A	113	GLY	0	-0.010	0.004	16.495	0.039	0.039	0.000	0.000	0.000	0.000
23	A	114	ASP	-1	-0.831	-0.900	16.656	-0.251	-0.251	0.000	0.000	0.000	0.000
24	A	115	ASN	0	0.045	0.003	18.315	-0.039	-0.039	0.000	0.000	0.000	0.000
25	A	116	LEU	0	-0.060	-0.025	10.842	0.024	0.024	0.000	0.000	0.000	0.000
26	A	117	VAL	0	0.028	0.015	13.207	-0.063	-0.063	0.000	0.000	0.000	0.000
27	A	118	ASN	0	0.020	0.013	13.988	-0.050	-0.050	0.000	0.000	0.000	0.000
28	A	119	LYS	1	0.920	0.968	10.959	0.126	0.126	0.000	0.000	0.000	0.000
29	A	120	PRO	0	0.028	0.027	12.779	-0.058	-0.058	0.000	0.000	0.000	0.000
30	A	121	ASP	-1	-0.765	-0.895	10.337	0.042	0.042	0.000	0.000	0.000	0.000
31	A	122	GLU	-1	-0.900	-0.962	11.058	0.499	0.499	0.000	0.000	0.000	0.000
32	A	123	ARG	1	0.915	0.956	10.998	-0.154	-0.154	0.000	0.000	0.000	0.000
33	A	124	GLY	0	0.002	0.009	15.250	-0.022	-0.022	0.000	0.000	0.000	0.000
34	A	125	PHE	0	0.004	0.008	12.332	-0.034	-0.034	0.000	0.000	0.000	0.000
35	A	126	THR	0	0.061	0.033	12.676	-0.022	-0.022	0.000	0.000	0.000	0.000
36	A	127	PRO	0	0.011	-0.014	9.628	-0.018	-0.018	0.000	0.000	0.000	0.000
37	A	128	LEU	0	0.032	0.028	10.688	-0.047	-0.047	0.000	0.000	0.000	0.000
38	A	129	ILE	0	-0.006	0.007	13.818	0.005	0.005	0.000	0.000	0.000	0.000
39	A	130	TRP	0	-0.048	-0.027	8.579	0.042	0.042	0.000	0.000	0.000	0.000
40	A	131	ALA	0	0.018	0.004	10.635	-0.010	-0.010	0.000	0.000	0.000	0.000
41	A	132	SER	0	-0.030	-0.031	11.449	0.040	0.040	0.000	0.000	0.000	0.000
42	A	133	ALA	0	-0.041	-0.017	13.010	0.028	0.028	0.000	0.000	0.000	0.000
43	A	134	PHE	0	-0.027	-0.015	10.180	0.052	0.052	0.000	0.000	0.000	0.000
44	A	135	GLY	0	0.005	0.006	12.444	-0.016	-0.016	0.000	0.000	0.000	0.000
45	A	136	GLU	-1	-0.885	-0.945	9.535	-0.817	-0.817	0.000	0.000	0.000	0.000
46	A	137	ILE	0	-0.008	-0.017	12.956	-0.011	-0.011	0.000	0.000	0.000	0.000
47	A	138	GLU	-1	-0.958	-0.978	14.416	-0.571	-0.571	0.000	0.000	0.000	0.000
48	A	139	THR	0	0.057	0.016	10.038	-0.025	-0.025	0.000	0.000	0.000	0.000
49	A	140	VAL	0	-0.006	-0.003	13.038	0.020	0.020	0.000	0.000	0.000	0.000
50	A	141	ARG	1	0.896	0.950	15.552	0.398	0.398	0.000	0.000	0.000	0.000
51	A	142	PHE	0	0.002	0.006	13.057	0.025	0.025	0.000	0.000	0.000	0.000
52	A	143	LEU	0	-0.002	-0.004	11.693	0.025	0.025	0.000	0.000	0.000	0.000
53	A	144	LEU	0	0.010	0.000	15.981	0.043	0.043	0.000	0.000	0.000	0.000
54	A	145	GLU	-1	-0.986	-0.994	19.543	-0.304	-0.304	0.000	0.000	0.000	0.000
55	A	146	TRP	0	-0.062	-0.024	16.778	0.003	0.003	0.000	0.000	0.000	0.000
56	A	147	GLY	0	-0.003	0.000	19.401	0.023	0.023	0.000	0.000	0.000	0.000
57	A	148	ALA	0	-0.083	-0.041	16.423	0.015	0.015	0.000	0.000	0.000	0.000
58	A	149	ASP	-1	-0.876	-0.947	18.317	-0.159	-0.159	0.000	0.000	0.000	0.000
59	A	150	PRO	0	-0.046	-0.042	19.230	-0.014	-0.014	0.000	0.000	0.000	0.000
60	A	151	HIS	0	-0.015	-0.012	20.712	0.010	0.010	0.000	0.000	0.000	0.000
61	A	152	ILE	0	-0.075	-0.019	18.334	0.018	0.018	0.000	0.000	0.000	0.000
62	A	153	LEU	0	-0.027	-0.006	20.060	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	154	ALA	0	-0.033	-0.013	17.247	0.006	0.006	0.000	0.000	0.000	0.000
64	A	155	LYS	1	0.839	0.895	18.050	-0.112	-0.112	0.000	0.000	0.000	0.000
65	A	156	GLU	-1	-0.971	-0.977	20.522	0.069	0.069	0.000	0.000	0.000	0.000
66	A	157	ARG	1	0.824	0.903	22.261	0.042	0.042	0.000	0.000	0.000	0.000
67	A	158	GLU	-1	-0.827	-0.904	18.602	-0.032	-0.032	0.000	0.000	0.000	0.000
68	A	159	SER	0	0.087	0.036	20.034	-0.013	-0.013	0.000	0.000	0.000	0.000
69	A	160	ALA	0	0.035	0.006	17.673	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	161	LEU	0	0.029	0.030	18.700	-0.010	-0.010	0.000	0.000	0.000	0.000
71	A	162	SER	0	0.058	0.014	21.905	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	163	LEU	0	0.005	0.012	15.887	0.007	0.007	0.000	0.000	0.000	0.000
73	A	164	ALA	0	0.031	0.018	18.300	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	165	SER	0	-0.036	-0.040	19.178	0.005	0.005	0.000	0.000	0.000	0.000
75	A	166	THR	0	-0.038	-0.019	20.158	0.015	0.015	0.000	0.000	0.000	0.000
76	A	167	GLY	0	-0.021	-0.006	18.765	0.013	0.013	0.000	0.000	0.000	0.000
77	A	168	GLY	0	-0.003	0.002	19.798	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	169	TYR	0	-0.009	0.003	16.140	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	170	THR	0	-0.008	-0.026	20.694	0.001	0.001	0.000	0.000	0.000	0.000
80	A	171	ASP	-1	-0.910	-0.954	21.507	-0.230	-0.230	0.000	0.000	0.000	0.000
81	A	172	ILE	0	-0.007	0.013	16.172	0.000	0.000	0.000	0.000	0.000	0.000
82	A	173	VAL	0	0.004	0.001	20.335	0.006	0.006	0.000	0.000	0.000	0.000
83	A	174	GLY	0	-0.016	-0.017	23.156	0.010	0.010	0.000	0.000	0.000	0.000
84	A	175	LEU	0	-0.028	-0.022	19.972	0.004	0.004	0.000	0.000	0.000	0.000
85	A	176	LEU	0	0.000	-0.007	19.224	0.004	0.004	0.000	0.000	0.000	0.000
86	A	177	LEU	0	0.007	-0.005	23.110	0.012	0.012	0.000	0.000	0.000	0.000
87	A	178	GLU	-1	-0.924	-0.948	26.247	-0.151	-0.151	0.000	0.000	0.000	0.000
88	A	179	ARG	1	0.836	0.926	23.035	0.253	0.253	0.000	0.000	0.000	0.000
89	A	180	ASP	-1	-0.931	-0.962	26.334	-0.118	-0.118	0.000	0.000	0.000	0.000
90	A	181	VAL	0	-0.036	-0.005	23.271	0.005	0.005	0.000	0.000	0.000	0.000
91	A	182	ASP	-1	-0.850	-0.930	26.711	-0.082	-0.082	0.000	0.000	0.000	0.000
92	A	183	ILE	0	-0.016	-0.023	27.797	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	184	ASN	0	-0.012	-0.013	29.419	0.000	0.000	0.000	0.000	0.000	0.000
94	A	185	ILE	0	-0.033	-0.001	25.067	0.008	0.008	0.000	0.000	0.000	0.000
95	A	186	TYR	0	-0.017	-0.040	27.877	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	187	ASP	-1	-0.772	-0.861	24.347	-0.051	-0.051	0.000	0.000	0.000	0.000
97	A	188	TRP	0	0.018	0.000	25.203	0.002	0.002	0.000	0.000	0.000	0.000
98	A	189	ASN	0	-0.083	-0.034	24.306	0.019	0.019	0.000	0.000	0.000	0.000
99	A	190	GLY	0	-0.006	0.007	26.405	0.002	0.002	0.000	0.000	0.000	0.000
100	A	191	GLY	0	-0.043	-0.016	27.745	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	192	THR	0	0.101	0.038	28.106	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	193	PRO	0	0.018	0.005	25.405	0.001	0.001	0.000	0.000	0.000	0.000
103	A	194	LEU	0	0.024	0.011	26.724	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	195	LEU	0	0.000	0.011	29.642	0.000	0.000	0.000	0.000	0.000	0.000
105	A	196	TYR	0	-0.062	-0.057	24.366	0.006	0.006	0.000	0.000	0.000	0.000
106	A	197	ALA	0	-0.010	0.000	26.035	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	198	VAL	0	-0.037	-0.020	26.968	0.000	0.000	0.000	0.000	0.000	0.000
108	A	199	ARG	1	0.919	0.965	27.413	0.047	0.047	0.000	0.000	0.000	0.000
109	A	200	GLY	0	0.015	-0.002	25.465	0.007	0.007	0.000	0.000	0.000	0.000
110	A	201	ASN	0	-0.048	-0.023	26.431	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	202	HIS	0	0.026	0.037	22.855	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	203	VAL	0	-0.023	-0.022	27.373	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	204	LYS	1	0.982	0.987	27.424	0.156	0.156	0.000	0.000	0.000	0.000
114	A	205	CYS	0	0.039	0.042	25.132	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	206	VAL	0	0.013	0.006	27.254	0.003	0.003	0.000	0.000	0.000	0.000
116	A	207	GLU	-1	-0.955	-0.989	30.437	-0.105	-0.105	0.000	0.000	0.000	0.000
117	A	208	ALA	0	-0.036	-0.014	28.228	0.003	0.003	0.000	0.000	0.000	0.000
118	A	209	LEU	0	0.001	-0.005	26.808	0.001	0.001	0.000	0.000	0.000	0.000
119	A	210	LEU	0	0.016	0.006	30.446	0.005	0.005	0.000	0.000	0.000	0.000
120	A	211	ALA	0	-0.078	-0.034	33.231	0.005	0.005	0.000	0.000	0.000	0.000
121	A	212	ARG	1	0.853	0.929	28.395	0.158	0.158	0.000	0.000	0.000	0.000
122	A	213	GLY	0	-0.009	0.004	33.499	0.001	0.001	0.000	0.000	0.000	0.000
123	A	214	ALA	0	-0.032	-0.006	31.739	0.004	0.004	0.000	0.000	0.000	0.000
124	A	215	ASP	-1	-0.845	-0.901	33.727	-0.054	-0.054	0.000	0.000	0.000	0.000
125	A	216	LEU	0	-0.025	-0.039	35.460	0.000	0.000	0.000	0.000	0.000	0.000
126	A	217	THR	0	-0.124	-0.079	37.419	0.004	0.004	0.000	0.000	0.000	0.000
127	A	218	THR	0	-0.014	0.001	34.263	0.004	0.004	0.000	0.000	0.000	0.000
128	A	219	GLU	-1	-0.943	-0.979	35.571	-0.030	-0.030	0.000	0.000	0.000	0.000
129	A	220	ALA	0	-0.012	-0.017	32.238	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	221	ASP	-1	-0.772	-0.861	31.950	-0.014	-0.014	0.000	0.000	0.000	0.000
131	A	222	SER	0	-0.134	-0.069	33.358	0.003	0.003	0.000	0.000	0.000	0.000
132	A	223	GLY	0	0.023	0.009	35.146	0.003	0.003	0.000	0.000	0.000	0.000
133	A	224	TYR	0	-0.068	-0.016	35.176	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	225	THR	0	0.070	0.038	35.731	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	226	PRO	0	0.016	-0.006	33.681	0.000	0.000	0.000	0.000	0.000	0.000
136	A	227	MET	0	-0.013	-0.003	35.138	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	228	ASP	-1	-0.800	-0.884	38.127	-0.033	-0.033	0.000	0.000	0.000	0.000
138	A	229	LEU	0	-0.033	-0.016	31.665	0.002	0.002	0.000	0.000	0.000	0.000
139	A	230	ALA	0	-0.026	-0.013	35.123	0.000	0.000	0.000	0.000	0.000	0.000
140	A	231	VAL	0	-0.028	-0.020	35.998	0.001	0.001	0.000	0.000	0.000	0.000
141	A	232	ALA	0	-0.024	-0.009	37.394	0.002	0.002	0.000	0.000	0.000	0.000
142	A	233	LEU	0	-0.053	-0.025	31.912	0.003	0.003	0.000	0.000	0.000	0.000
143	A	234	GLY	0	0.000	0.016	35.967	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	235	TYR	0	-0.045	-0.014	29.980	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	236	ARG	1	0.962	0.967	35.479	0.045	0.045	0.000	0.000	0.000	0.000
146	A	237	LYS	1	0.920	0.974	34.693	0.083	0.083	0.000	0.000	0.000	0.000
147	A	238	VAL	0	0.068	0.032	31.841	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	239	GLN	0	0.017	0.003	34.811	0.000	0.000	0.000	0.000	0.000	0.000
149	A	240	GLN	0	0.001	-0.001	38.310	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	241	VAL	0	-0.047	-0.019	34.082	0.001	0.001	0.000	0.000	0.000	0.000
151	A	242	ILE	0	0.048	0.019	35.081	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	243	GLU	-1	-0.870	-0.945	38.202	-0.050	-0.050	0.000	0.000	0.000	0.000
153	A	244	ASN	0	-0.011	-0.025	40.077	0.005	0.005	0.000	0.000	0.000	0.000
154	A	245	HIS	0	-0.022	-0.016	38.104	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	246	ILE	0	0.045	0.013	40.290	0.001	0.001	0.000	0.000	0.000	0.000
156	A	247	LEU	0	-0.027	-0.016	42.899	0.002	0.002	0.000	0.000	0.000	0.000
157	A	248	LYS	1	0.893	0.959	38.536	0.083	0.083	0.000	0.000	0.000	0.000
158	A	249	LEU	0	-0.022	0.011	40.904	0.000	0.000	0.000	0.000	0.000	0.000
159	A	250	PHE	0	-0.037	-0.010	44.625	0.002	0.002	0.000	0.000	0.000	0.000
160	A	251	GLN	0	-0.051	-0.019	47.787	0.003	0.003	0.000	0.000	0.000	0.000
161	A	252	SER	0	-0.012	0.006	47.797	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:92:LEU)