FMO DATABASE

FMODB ID: VQRK1

Calculation Name: 1C02-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1C02

Chain ID: A

ChEMBL ID:

UniProt ID: Q07688

Base Structure: X-ray

Registration Date: 2023-09-21

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	OptHSide
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	166
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1723990.684714
FMO2-HF: Nuclear repulsion	1657420.791261
FMO2-HF: Total energy	-66569.893453
FMO2-MP2: Total energy	-66765.153972

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:SER)

Summations of interaction energy for fragment #1(A:2:SER)

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.
-4.975	0.159	1.261	-2.185	-4.209	0.005

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : -0.020

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	4	ILE	0	-0.030	0.009	2.551	-3.550	-0.518	0.823	-1.507	-2.348	0.005
4	A	5	PRO	0	0.014	-0.001	4.722	-1.748	-1.700	-0.001	-0.015	-0.031	0.000
5	A	6	SER	0	0.015	-0.010	7.359	0.336	0.336	0.000	0.000	0.000	0.000
6	A	7	GLU	-1	-0.821	-0.864	8.217	0.210	0.210	0.000	0.000	0.000	0.000
7	A	8	ILE	0	-0.030	-0.016	11.601	0.135	0.135	0.000	0.000	0.000	0.000
8	A	9	ILE	0	-0.015	-0.004	13.466	0.043	0.043	0.000	0.000	0.000	0.000
9	A	10	ASN	0	0.010	0.012	15.104	-0.082	-0.082	0.000	0.000	0.000	0.000
10	A	11	TRP	0	0.057	0.000	16.476	-0.012	-0.012	0.000	0.000	0.000	0.000
11	A	12	THR	0	-0.019	-0.005	18.852	-0.014	-0.014	0.000	0.000	0.000	0.000
12	A	13	ILE	0	-0.039	-0.004	18.463	-0.010	-0.010	0.000	0.000	0.000	0.000
13	A	14	LEU	0	0.038	0.012	20.713	-0.012	-0.012	0.000	0.000	0.000	0.000
14	A	15	ASN	0	0.030	-0.001	22.543	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	16	GLU	-1	-0.951	-0.955	24.647	0.088	0.088	0.000	0.000	0.000	0.000
16	A	17	ILE	0	-0.054	-0.027	24.502	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	18	ILE	0	-0.008	-0.010	25.076	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	19	SER	0	-0.015	-0.014	28.482	-0.013	-0.013	0.000	0.000	0.000	0.000
19	A	20	MET	0	-0.067	-0.028	30.574	-0.012	-0.012	0.000	0.000	0.000	0.000
20	A	21	ASP	-1	-0.761	-0.842	30.698	0.158	0.158	0.000	0.000	0.000	0.000
21	A	22	ASP	-1	-0.964	-0.978	33.722	0.084	0.084	0.000	0.000	0.000	0.000
22	A	23	ASP	-1	-1.014	-1.001	36.419	0.072	0.072	0.000	0.000	0.000	0.000
23	A	24	ASP	-1	-0.972	-1.000	35.863	0.122	0.122	0.000	0.000	0.000	0.000
24	A	25	SER	0	0.012	0.007	35.340	0.006	0.006	0.000	0.000	0.000	0.000
25	A	26	ASP	-1	-0.916	-0.947	34.185	0.141	0.141	0.000	0.000	0.000	0.000
26	A	27	PHE	0	0.014	0.021	29.834	0.016	0.016	0.000	0.000	0.000	0.000
27	A	28	SER	0	-0.052	-0.062	27.491	0.021	0.021	0.000	0.000	0.000	0.000
28	A	29	LYS	1	0.861	0.921	28.031	-0.137	-0.137	0.000	0.000	0.000	0.000
29	A	30	GLY	0	0.023	0.009	29.410	0.013	0.013	0.000	0.000	0.000	0.000
30	A	31	LEU	0	-0.007	0.002	26.850	0.013	0.013	0.000	0.000	0.000	0.000
31	A	32	ILE	0	0.000	0.003	22.986	0.029	0.029	0.000	0.000	0.000	0.000
32	A	33	ILE	0	-0.009	-0.008	25.675	0.023	0.023	0.000	0.000	0.000	0.000
33	A	34	GLN	0	-0.018	0.003	28.006	0.008	0.008	0.000	0.000	0.000	0.000
34	A	35	PHE	0	0.009	-0.004	18.520	0.020	0.020	0.000	0.000	0.000	0.000
35	A	36	ILE	0	-0.036	-0.021	23.370	0.031	0.031	0.000	0.000	0.000	0.000
36	A	37	ASP	-1	-0.923	-0.956	24.650	0.268	0.268	0.000	0.000	0.000	0.000
37	A	38	GLN	0	0.028	-0.001	24.782	0.024	0.024	0.000	0.000	0.000	0.000
38	A	39	ALA	0	0.005	0.013	20.572	0.012	0.012	0.000	0.000	0.000	0.000
39	A	40	GLN	0	0.007	0.012	22.189	0.026	0.026	0.000	0.000	0.000	0.000
40	A	41	THR	0	-0.013	0.005	24.265	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	42	THR	0	-0.005	-0.020	20.949	-0.011	-0.011	0.000	0.000	0.000	0.000
42	A	43	PHE	0	0.016	-0.009	16.926	0.013	0.013	0.000	0.000	0.000	0.000
43	A	44	ALA	0	0.006	0.017	21.544	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	45	GLN	0	-0.022	-0.021	24.804	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	46	MET	0	-0.018	-0.005	17.730	0.001	0.001	0.000	0.000	0.000	0.000
46	A	47	GLN	0	0.064	0.027	21.454	0.038	0.038	0.000	0.000	0.000	0.000
47	A	48	ARG	1	0.855	0.912	23.042	-0.246	-0.246	0.000	0.000	0.000	0.000
48	A	49	GLN	0	-0.021	-0.021	23.563	-0.022	-0.022	0.000	0.000	0.000	0.000
49	A	50	LEU	0	0.039	0.021	18.648	-0.019	-0.019	0.000	0.000	0.000	0.000
50	A	51	ASP	-1	-0.798	-0.867	23.248	0.288	0.288	0.000	0.000	0.000	0.000
51	A	52	GLY	0	-0.051	-0.025	26.468	-0.024	-0.024	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.866	-0.917	28.542	0.210	0.210	0.000	0.000	0.000	0.000
53	A	54	LYS	1	0.823	0.934	24.494	-0.251	-0.251	0.000	0.000	0.000	0.000
54	A	55	ASN	0	0.047	0.025	25.189	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	56	LEU	0	0.018	-0.005	19.421	0.027	0.027	0.000	0.000	0.000	0.000
56	A	57	THR	0	0.011	0.004	21.113	0.026	0.026	0.000	0.000	0.000	0.000
57	A	58	GLU	-1	-0.895	-0.945	23.174	0.257	0.257	0.000	0.000	0.000	0.000
58	A	59	LEU	0	-0.019	-0.007	19.237	0.021	0.021	0.000	0.000	0.000	0.000
59	A	60	ASP	-1	-0.776	-0.868	18.426	0.445	0.445	0.000	0.000	0.000	0.000
60	A	61	ASN	0	-0.032	-0.021	19.432	0.030	0.030	0.000	0.000	0.000	0.000
61	A	62	LEU	0	-0.017	-0.013	21.253	0.003	0.003	0.000	0.000	0.000	0.000
62	A	63	GLY	0	0.036	0.012	17.198	0.028	0.028	0.000	0.000	0.000	0.000
63	A	64	HIS	0	-0.014	-0.012	17.478	0.063	0.063	0.000	0.000	0.000	0.000
64	A	65	PHE	0	-0.046	-0.021	19.095	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	66	LEU	0	0.051	0.031	17.579	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	67	LYS	1	0.858	0.938	13.700	-0.613	-0.613	0.000	0.000	0.000	0.000
67	A	68	GLY	0	-0.021	-0.003	16.699	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	69	SER	0	0.014	0.000	19.720	-0.021	-0.021	0.000	0.000	0.000	0.000
69	A	70	SER	0	-0.013	-0.032	16.270	0.010	0.010	0.000	0.000	0.000	0.000
70	A	71	ALA	0	-0.041	-0.020	16.100	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	72	ALA	0	-0.025	-0.007	17.254	-0.037	-0.037	0.000	0.000	0.000	0.000
72	A	73	LEU	0	0.021	0.018	20.195	-0.035	-0.035	0.000	0.000	0.000	0.000
73	A	74	GLY	0	0.028	0.018	17.583	-0.012	-0.012	0.000	0.000	0.000	0.000
74	A	75	LEU	0	-0.003	0.011	15.822	0.035	0.035	0.000	0.000	0.000	0.000
75	A	76	GLN	0	0.026	-0.013	11.267	0.041	0.041	0.000	0.000	0.000	0.000
76	A	77	ARG	1	0.772	0.846	6.377	-1.759	-1.759	0.000	0.000	0.000	0.000
77	A	78	ILE	0	0.024	0.010	10.197	0.277	0.277	0.000	0.000	0.000	0.000
78	A	79	ALA	0	0.036	0.030	12.674	0.052	0.052	0.000	0.000	0.000	0.000
79	A	80	TRP	0	0.024	0.002	3.173	0.540	1.328	0.222	-0.323	-0.687	0.001
80	A	81	VAL	0	0.006	-0.003	8.229	0.153	0.153	0.000	0.000	0.000	0.000
81	A	82	CYS	0	-0.035	-0.013	9.860	-0.209	-0.209	0.000	0.000	0.000	0.000
82	A	83	GLU	-1	-0.849	-0.903	10.219	0.714	0.714	0.000	0.000	0.000	0.000
83	A	84	ARG	0	-0.011	0.014	5.894	-0.650	-0.650	0.000	0.000	0.000	0.000
84	A	85	ILE	0	0.005	-0.001	10.102	-0.226	-0.226	0.000	0.000	0.000	0.000
85	A	86	GLN	0	-0.017	-0.015	13.504	-0.085	-0.085	0.000	0.000	0.000	0.000
86	A	87	ASN	0	-0.058	-0.039	10.899	-0.225	-0.225	0.000	0.000	0.000	0.000
87	A	88	LEU	0	-0.052	-0.013	11.133	-0.103	-0.103	0.000	0.000	0.000	0.000
88	A	89	GLY	0	0.022	0.011	14.307	-0.081	-0.081	0.000	0.000	0.000	0.000
89	A	90	ARG	1	0.798	0.878	16.852	-0.418	-0.418	0.000	0.000	0.000	0.000
90	A	91	LYS	1	0.815	0.920	16.801	-0.247	-0.247	0.000	0.000	0.000	0.000
91	A	92	MET	0	-0.046	-0.022	14.618	-0.068	-0.068	0.000	0.000	0.000	0.000
92	A	93	GLN	0	-0.076	-0.037	9.132	0.128	0.128	0.000	0.000	0.000	0.000
93	A	94	HIS	0	0.055	0.025	11.392	0.034	0.034	0.000	0.000	0.000	0.000
94	A	95	PHE	0	-0.006	-0.009	6.163	-0.080	-0.080	0.000	0.000	0.000	0.000
95	A	96	PHE	0	0.059	0.029	7.481	0.265	0.265	0.000	0.000	0.000	0.000
96	A	97	PRO	0	0.007	0.018	3.284	-0.700	-0.425	0.010	-0.051	-0.233	0.000
97	A	98	ASN	0	-0.065	-0.041	6.374	-0.096	-0.096	0.000	0.000	0.000	0.000
98	A	99	LYS	1	0.848	0.893	7.471	-0.369	-0.369	0.000	0.000	0.000	0.000
99	A	100	THR	0	0.016	0.001	8.982	0.223	0.223	0.000	0.000	0.000	0.000
100	A	101	GLU	-1	-0.833	-0.911	4.490	0.677	0.778	-0.001	-0.007	-0.093	0.000
101	A	102	LEU	0	0.025	0.019	3.317	0.087	0.522	0.025	-0.084	-0.376	0.000
102	A	103	VAL	0	0.034	0.031	5.851	-0.199	-0.199	0.000	0.000	0.000	0.000
103	A	104	ASN	0	0.009	-0.006	8.006	-0.215	-0.215	0.000	0.000	0.000	0.000
104	A	105	THR	0	-0.078	-0.029	2.714	-0.761	-0.306	0.183	-0.198	-0.441	-0.001
105	A	106	LEU	0	-0.009	0.014	6.118	-0.263	-0.263	0.000	0.000	0.000	0.000
106	A	107	SER	0	-0.012	-0.033	9.413	-0.134	-0.134	0.000	0.000	0.000	0.000
107	A	108	ASP	-1	-0.828	-0.880	11.637	0.149	0.149	0.000	0.000	0.000	0.000
108	A	109	LYS	1	0.808	0.872	9.649	-0.195	-0.195	0.000	0.000	0.000	0.000
109	A	110	SER	0	-0.098	-0.070	14.241	0.018	0.018	0.000	0.000	0.000	0.000
110	A	111	ILE	0	0.001	0.001	14.890	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	112	ILE	0	0.002	-0.005	14.078	0.023	0.023	0.000	0.000	0.000	0.000
112	A	113	ASN	0	-0.046	-0.013	17.260	-0.012	-0.012	0.000	0.000	0.000	0.000
113	A	114	GLY	0	-0.019	-0.010	20.338	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	115	ILE	0	-0.025	0.004	17.370	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	116	ASN	0	0.039	0.022	20.370	0.024	0.024	0.000	0.000	0.000	0.000
116	A	117	ILE	0	0.003	-0.014	13.761	0.020	0.020	0.000	0.000	0.000	0.000
117	A	118	ASP	-1	-0.826	-0.913	16.371	0.638	0.638	0.000	0.000	0.000	0.000
118	A	119	GLU	-1	-0.972	-0.970	18.420	0.317	0.317	0.000	0.000	0.000	0.000
119	A	120	ASP	-1	-0.868	-0.919	19.024	0.460	0.460	0.000	0.000	0.000	0.000
120	A	121	ASP	-1	-0.841	-0.901	16.720	0.692	0.692	0.000	0.000	0.000	0.000
121	A	122	GLU	-1	-0.911	-0.939	19.353	0.287	0.287	0.000	0.000	0.000	0.000
122	A	123	GLU	-1	-0.938	-0.972	20.041	0.282	0.282	0.000	0.000	0.000	0.000
123	A	124	ILE	0	-0.033	-0.029	16.441	0.008	0.008	0.000	0.000	0.000	0.000
124	A	125	LYS	1	0.824	0.901	21.056	-0.335	-0.335	0.000	0.000	0.000	0.000
125	A	126	ILE	0	-0.048	-0.012	21.166	-0.020	-0.020	0.000	0.000	0.000	0.000
126	A	127	GLN	0	0.004	0.007	23.401	0.014	0.014	0.000	0.000	0.000	0.000
127	A	128	VAL	0	-0.018	-0.021	22.270	0.002	0.002	0.000	0.000	0.000	0.000
128	A	129	ASP	-1	-0.848	-0.928	24.890	0.111	0.111	0.000	0.000	0.000	0.000
129	A	130	ASP	-1	-0.881	-0.926	25.986	0.066	0.066	0.000	0.000	0.000	0.000
130	A	131	LYS	1	0.737	0.844	28.051	-0.084	-0.084	0.000	0.000	0.000	0.000
131	A	132	ASP	-1	-0.787	-0.883	25.510	0.187	0.187	0.000	0.000	0.000	0.000
132	A	133	GLU	-1	-0.918	-0.949	24.568	0.149	0.149	0.000	0.000	0.000	0.000
133	A	134	ASN	0	-0.017	-0.042	21.881	0.022	0.022	0.000	0.000	0.000	0.000
134	A	135	SER	0	0.040	0.038	21.087	0.040	0.040	0.000	0.000	0.000	0.000
135	A	136	ILE	0	0.013	-0.004	16.679	0.035	0.035	0.000	0.000	0.000	0.000
136	A	137	TYR	0	-0.006	-0.020	16.018	0.042	0.042	0.000	0.000	0.000	0.000
137	A	138	LEU	0	0.023	0.009	16.737	0.076	0.076	0.000	0.000	0.000	0.000
138	A	139	ILE	0	-0.010	0.002	16.309	0.047	0.047	0.000	0.000	0.000	0.000
139	A	140	LEU	0	-0.027	-0.015	11.674	0.068	0.068	0.000	0.000	0.000	0.000
140	A	141	ILE	0	0.022	0.009	12.990	0.157	0.157	0.000	0.000	0.000	0.000
141	A	142	ALA	0	0.030	0.017	15.163	0.058	0.058	0.000	0.000	0.000	0.000
142	A	143	LYS	1	0.848	0.924	10.096	-0.871	-0.871	0.000	0.000	0.000	0.000
143	A	144	ALA	0	-0.014	0.002	10.987	0.109	0.109	0.000	0.000	0.000	0.000
144	A	145	LEU	0	-0.008	-0.001	11.928	0.097	0.097	0.000	0.000	0.000	0.000
145	A	146	ASN	0	-0.019	-0.025	14.805	-0.027	-0.027	0.000	0.000	0.000	0.000
146	A	147	GLN	0	-0.021	-0.015	8.480	-0.095	-0.095	0.000	0.000	0.000	0.000
147	A	148	SER	0	-0.044	-0.044	11.926	0.032	0.032	0.000	0.000	0.000	0.000
148	A	149	ARG	1	0.865	0.933	13.697	-0.585	-0.585	0.000	0.000	0.000	0.000
149	A	150	LEU	0	0.027	0.035	12.149	-0.057	-0.057	0.000	0.000	0.000	0.000
150	A	151	GLU	-1	-0.771	-0.873	9.783	1.700	1.700	0.000	0.000	0.000	0.000
151	A	152	PHE	0	-0.034	-0.007	13.698	-0.105	-0.105	0.000	0.000	0.000	0.000
152	A	153	LYS	1	0.831	0.898	17.195	-0.514	-0.514	0.000	0.000	0.000	0.000
153	A	154	LEU	0	0.016	-0.012	12.982	-0.069	-0.069	0.000	0.000	0.000	0.000
154	A	155	ALA	0	0.027	0.010	16.474	-0.065	-0.065	0.000	0.000	0.000	0.000
155	A	156	ARG	1	0.845	0.906	17.783	-0.435	-0.435	0.000	0.000	0.000	0.000
156	A	157	ILE	0	-0.006	0.024	19.294	-0.052	-0.052	0.000	0.000	0.000	0.000
157	A	158	GLU	-1	-0.813	-0.901	17.245	0.289	0.289	0.000	0.000	0.000	0.000
158	A	159	LEU	0	-0.001	-0.005	20.469	-0.041	-0.041	0.000	0.000	0.000	0.000
159	A	160	SER	0	-0.035	-0.040	22.799	-0.035	-0.035	0.000	0.000	0.000	0.000
160	A	161	LYS	1	0.812	0.894	20.328	-0.308	-0.308	0.000	0.000	0.000	0.000
161	A	162	TYR	0	-0.025	0.003	24.146	-0.022	-0.022	0.000	0.000	0.000	0.000
162	A	163	TYR	0	-0.008	-0.034	25.441	-0.009	-0.009	0.000	0.000	0.000	0.000
163	A	164	ASN	0	-0.069	-0.020	28.360	-0.016	-0.016	0.000	0.000	0.000	0.000
164	A	165	THR	0	-0.012	-0.017	29.131	-0.011	-0.011	0.000	0.000	0.000	0.000
165	A	166	ASN	0	-0.025	-0.004	28.164	0.023	0.023	0.000	0.000	0.000	0.000
166	A	167	LEU	0	0.033	0.045	25.774	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:SER)