FMO DATABASE

FMODB ID: YVYN2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1722749.13433
FMO2-HF: Nuclear repulsion	1656180.356688
FMO2-HF: Total energy	-66568.777643
FMO2-MP2: Total energy	-66764.009402

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.
-4.456	0.378	0.877	-1.844	-3.865	-0.003

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 : 0.009 / q_NPA : -0.017

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	-0.049	0.004	2.471	-1.770	0.982	0.587	-1.141	-2.197	-0.001
4	A	5	PRO	0	0.032	0.010	4.187	-0.747	-0.678	-0.001	-0.013	-0.055	0.000
5	A	6	SER	0	0.037	0.023	7.407	0.087	0.087	0.000	0.000	0.000	0.000
6	A	7	GLU	-1	-0.925	-0.960	8.243	-0.121	-0.121	0.000	0.000	0.000	0.000
7	A	8	ILE	0	-0.006	-0.008	11.646	0.018	0.018	0.000	0.000	0.000	0.000
8	A	9	ILE	0	-0.010	-0.003	13.380	0.021	0.021	0.000	0.000	0.000	0.000
9	A	10	ASN	0	0.011	0.009	15.011	-0.039	-0.039	0.000	0.000	0.000	0.000
10	A	11	TRP	0	0.076	0.010	16.492	0.013	0.013	0.000	0.000	0.000	0.000
11	A	12	THR	0	-0.055	-0.012	18.590	0.003	0.003	0.000	0.000	0.000	0.000
12	A	13	ILE	0	-0.020	-0.001	18.328	0.004	0.004	0.000	0.000	0.000	0.000
13	A	14	LEU	0	0.035	0.008	20.524	0.004	0.004	0.000	0.000	0.000	0.000
14	A	15	ASN	0	0.033	-0.002	22.283	0.008	0.008	0.000	0.000	0.000	0.000
15	A	16	GLU	-1	-0.957	-0.961	24.527	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	17	ILE	0	-0.054	-0.023	23.919	0.003	0.003	0.000	0.000	0.000	0.000
17	A	18	ILE	0	-0.009	-0.013	24.908	0.001	0.001	0.000	0.000	0.000	0.000
18	A	19	SER	0	-0.011	-0.010	28.237	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	20	MET	0	-0.070	-0.029	30.210	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	21	ASP	-1	-0.755	-0.836	30.550	0.037	0.037	0.000	0.000	0.000	0.000
21	A	22	ASP	-1	-0.975	-0.984	33.368	0.011	0.011	0.000	0.000	0.000	0.000
22	A	23	ASP	-1	-1.000	-0.998	36.212	0.015	0.015	0.000	0.000	0.000	0.000
23	A	24	ASP	-1	-0.991	-1.002	35.132	0.037	0.037	0.000	0.000	0.000	0.000
24	A	25	SER	0	0.010	0.016	34.811	0.002	0.002	0.000	0.000	0.000	0.000
25	A	26	ASP	-1	-0.980	-0.993	33.637	0.039	0.039	0.000	0.000	0.000	0.000
26	A	27	PHE	0	0.006	0.013	29.440	0.007	0.007	0.000	0.000	0.000	0.000
27	A	28	SER	0	-0.051	-0.057	26.979	0.008	0.008	0.000	0.000	0.000	0.000
28	A	29	LYS	1	0.954	0.972	27.305	-0.041	-0.041	0.000	0.000	0.000	0.000
29	A	30	GLY	0	0.022	0.007	28.575	0.006	0.006	0.000	0.000	0.000	0.000
30	A	31	LEU	0	0.002	0.005	25.915	0.007	0.007	0.000	0.000	0.000	0.000
31	A	32	ILE	0	-0.010	0.002	22.513	0.011	0.011	0.000	0.000	0.000	0.000
32	A	33	ILE	0	-0.012	-0.012	24.716	0.010	0.010	0.000	0.000	0.000	0.000
33	A	34	GLN	0	-0.012	0.005	26.881	0.004	0.004	0.000	0.000	0.000	0.000
34	A	35	PHE	0	0.005	-0.006	17.726	0.010	0.010	0.000	0.000	0.000	0.000
35	A	36	ILE	0	-0.047	-0.028	22.431	0.014	0.014	0.000	0.000	0.000	0.000
36	A	37	ASP	-1	-0.901	-0.942	23.681	0.108	0.108	0.000	0.000	0.000	0.000
37	A	38	GLN	0	0.014	-0.007	23.949	0.013	0.013	0.000	0.000	0.000	0.000
38	A	39	ALA	0	0.003	0.007	19.635	0.011	0.011	0.000	0.000	0.000	0.000
39	A	40	GLN	0	-0.013	-0.005	21.389	0.007	0.007	0.000	0.000	0.000	0.000
40	A	41	THR	0	-0.010	0.011	23.488	0.001	0.001	0.000	0.000	0.000	0.000
41	A	42	THR	0	0.001	-0.016	20.166	0.001	0.001	0.000	0.000	0.000	0.000
42	A	43	PHE	0	0.014	-0.010	16.346	0.012	0.012	0.000	0.000	0.000	0.000
43	A	44	ALA	0	0.005	0.015	20.915	0.004	0.004	0.000	0.000	0.000	0.000
44	A	45	GLN	0	-0.027	-0.025	24.117	0.002	0.002	0.000	0.000	0.000	0.000
45	A	46	MET	0	-0.015	-0.005	16.958	0.004	0.004	0.000	0.000	0.000	0.000
46	A	47	GLN	0	0.067	0.033	21.229	0.018	0.018	0.000	0.000	0.000	0.000
47	A	48	ARG	1	0.925	0.966	22.719	-0.129	-0.129	0.000	0.000	0.000	0.000
48	A	49	GLN	0	-0.013	-0.004	23.156	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	50	LEU	0	0.010	0.003	18.580	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	51	ASP	-1	-0.827	-0.904	23.122	0.155	0.155	0.000	0.000	0.000	0.000
51	A	52	GLY	0	-0.052	-0.024	26.385	-0.013	-0.013	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.956	-0.991	28.349	0.122	0.122	0.000	0.000	0.000	0.000
53	A	54	LYS	1	0.897	0.976	24.522	-0.148	-0.148	0.000	0.000	0.000	0.000
54	A	55	ASN	0	0.056	0.027	25.238	0.009	0.009	0.000	0.000	0.000	0.000
55	A	56	LEU	0	0.009	-0.010	19.977	0.010	0.010	0.000	0.000	0.000	0.000
56	A	57	THR	0	0.013	0.008	21.162	0.018	0.018	0.000	0.000	0.000	0.000
57	A	58	GLU	-1	-0.952	-0.972	23.096	0.150	0.150	0.000	0.000	0.000	0.000
58	A	59	LEU	0	-0.009	-0.007	18.958	0.006	0.006	0.000	0.000	0.000	0.000
59	A	60	ASP	-1	-0.844	-0.916	18.312	0.300	0.300	0.000	0.000	0.000	0.000
60	A	61	ASN	0	0.004	-0.008	19.180	0.017	0.017	0.000	0.000	0.000	0.000
61	A	62	LEU	0	-0.009	-0.005	20.610	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	63	GLY	0	0.037	0.015	16.712	0.002	0.002	0.000	0.000	0.000	0.000
63	A	64	HIS	0	-0.039	-0.027	16.854	0.026	0.026	0.000	0.000	0.000	0.000
64	A	65	PHE	0	-0.025	-0.009	18.646	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	66	LEU	0	0.053	0.024	17.054	-0.012	-0.012	0.000	0.000	0.000	0.000
66	A	67	LYS	1	0.919	0.984	13.717	-0.376	-0.376	0.000	0.000	0.000	0.000
67	A	68	GLY	0	-0.028	-0.008	16.018	-0.016	-0.016	0.000	0.000	0.000	0.000
68	A	69	SER	0	0.011	0.004	19.075	-0.022	-0.022	0.000	0.000	0.000	0.000
69	A	70	SER	0	-0.022	-0.040	15.482	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	71	ALA	0	-0.036	-0.018	15.501	-0.018	-0.018	0.000	0.000	0.000	0.000
71	A	72	ALA	0	-0.024	-0.008	16.542	-0.025	-0.025	0.000	0.000	0.000	0.000
72	A	73	LEU	0	0.025	0.022	19.412	-0.015	-0.015	0.000	0.000	0.000	0.000
73	A	74	GLY	0	0.023	0.015	17.024	-0.010	-0.010	0.000	0.000	0.000	0.000
74	A	75	LEU	0	-0.001	0.012	15.180	-0.013	-0.013	0.000	0.000	0.000	0.000
75	A	76	GLN	0	0.024	-0.012	11.175	0.015	0.015	0.000	0.000	0.000	0.000
76	A	77	ARG	1	0.779	0.862	6.640	-0.191	-0.191	0.000	0.000	0.000	0.000
77	A	78	ILE	0	0.025	0.011	9.263	0.105	0.105	0.000	0.000	0.000	0.000
78	A	79	ALA	0	0.024	0.019	11.824	0.055	0.055	0.000	0.000	0.000	0.000
79	A	80	TRP	0	0.042	0.015	3.518	-1.192	-0.448	0.084	-0.343	-0.484	-0.001
80	A	81	VAL	0	0.005	-0.002	7.517	0.196	0.196	0.000	0.000	0.000	0.000
81	A	82	CYS	0	-0.030	-0.009	9.091	0.004	0.004	0.000	0.000	0.000	0.000
82	A	83	GLU	-1	-0.902	-0.923	9.473	0.772	0.772	0.000	0.000	0.000	0.000
83	A	84	ARG	0	-0.038	-0.032	5.899	-0.039	-0.039	0.000	0.000	0.000	0.000
84	A	85	ILE	0	0.007	-0.002	10.017	-0.096	-0.096	0.000	0.000	0.000	0.000
85	A	86	GLN	0	0.020	0.007	13.257	-0.024	-0.024	0.000	0.000	0.000	0.000
86	A	87	ASN	0	-0.052	-0.026	11.267	-0.178	-0.178	0.000	0.000	0.000	0.000
87	A	88	LEU	0	-0.048	-0.015	11.166	-0.053	-0.053	0.000	0.000	0.000	0.000
88	A	89	GLY	0	0.021	0.016	14.717	-0.060	-0.060	0.000	0.000	0.000	0.000
89	A	90	ARG	1	0.853	0.920	17.291	-0.331	-0.331	0.000	0.000	0.000	0.000
90	A	91	LYS	1	0.853	0.937	17.378	-0.214	-0.214	0.000	0.000	0.000	0.000
91	A	92	MET	0	-0.047	-0.022	15.228	-0.040	-0.040	0.000	0.000	0.000	0.000
92	A	93	GLN	0	-0.069	-0.027	9.592	0.136	0.136	0.000	0.000	0.000	0.000
93	A	94	HIS	0	0.037	0.018	11.888	-0.044	-0.044	0.000	0.000	0.000	0.000
94	A	95	PHE	0	-0.009	-0.015	5.955	-0.072	-0.072	0.000	0.000	0.000	0.000
95	A	96	PHE	0	0.051	0.022	7.386	0.212	0.212	0.000	0.000	0.000	0.000
96	A	97	PRO	0	0.006	0.012	3.407	-0.486	-0.258	0.007	-0.047	-0.188	0.000
97	A	98	ASN	0	-0.093	-0.046	6.375	-0.135	-0.135	0.000	0.000	0.000	0.000
98	A	99	LYS	1	0.879	0.936	7.719	-0.129	-0.129	0.000	0.000	0.000	0.000
99	A	100	THR	0	0.013	0.003	9.238	0.084	0.084	0.000	0.000	0.000	0.000
100	A	101	GLU	-1	-0.852	-0.932	4.565	0.303	0.418	-0.001	-0.006	-0.107	0.000
101	A	102	LEU	0	0.032	0.019	3.250	0.145	0.598	0.038	-0.112	-0.380	0.000
102	A	103	VAL	0	0.020	0.033	5.910	-0.261	-0.261	0.000	0.000	0.000	0.000
103	A	104	ASN	0	-0.005	-0.014	7.687	-0.221	-0.221	0.000	0.000	0.000	0.000
104	A	105	THR	0	-0.065	-0.037	2.746	-0.762	-0.289	0.163	-0.182	-0.454	-0.001
105	A	106	LEU	0	-0.015	0.007	6.115	-0.321	-0.321	0.000	0.000	0.000	0.000
106	A	107	SER	0	-0.014	-0.015	9.427	0.018	0.018	0.000	0.000	0.000	0.000
107	A	108	ASP	-1	-0.818	-0.888	11.640	0.033	0.033	0.000	0.000	0.000	0.000
108	A	109	LYS	1	0.842	0.897	9.754	-0.188	-0.188	0.000	0.000	0.000	0.000
109	A	110	SER	0	-0.094	-0.051	14.244	0.018	0.018	0.000	0.000	0.000	0.000
110	A	111	ILE	0	0.018	0.012	14.980	0.002	0.002	0.000	0.000	0.000	0.000
111	A	112	ILE	0	-0.014	-0.012	14.290	0.010	0.010	0.000	0.000	0.000	0.000
112	A	113	ASN	0	-0.029	-0.011	17.282	0.012	0.012	0.000	0.000	0.000	0.000
113	A	114	GLY	0	-0.022	-0.010	20.351	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	115	ILE	0	-0.031	0.003	16.998	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	116	ASN	0	0.057	0.027	20.304	0.015	0.015	0.000	0.000	0.000	0.000
116	A	117	ILE	0	-0.034	-0.038	13.775	0.003	0.003	0.000	0.000	0.000	0.000
117	A	118	ASP	-1	-0.836	-0.935	16.276	0.282	0.282	0.000	0.000	0.000	0.000
118	A	119	GLU	-1	-1.071	-1.030	18.449	0.124	0.124	0.000	0.000	0.000	0.000
119	A	120	ASP	-1	-0.894	-0.949	18.835	0.166	0.166	0.000	0.000	0.000	0.000
120	A	121	ASP	-1	-0.891	-0.928	16.904	0.294	0.294	0.000	0.000	0.000	0.000
121	A	122	GLU	-1	-0.963	-0.983	19.290	0.142	0.142	0.000	0.000	0.000	0.000
122	A	123	GLU	-1	-0.957	-0.985	20.131	0.150	0.150	0.000	0.000	0.000	0.000
123	A	124	ILE	0	-0.035	-0.027	16.654	0.007	0.007	0.000	0.000	0.000	0.000
124	A	125	LYS	1	0.856	0.922	21.178	-0.167	-0.167	0.000	0.000	0.000	0.000
125	A	126	ILE	0	-0.043	-0.011	21.081	-0.010	-0.010	0.000	0.000	0.000	0.000
126	A	127	GLN	0	-0.002	0.000	23.397	0.008	0.008	0.000	0.000	0.000	0.000
127	A	128	VAL	0	-0.013	-0.018	22.284	0.004	0.004	0.000	0.000	0.000	0.000
128	A	129	ASP	-1	-0.871	-0.950	24.793	0.089	0.089	0.000	0.000	0.000	0.000
129	A	130	ASP	-1	-0.954	-0.971	25.887	0.079	0.079	0.000	0.000	0.000	0.000
130	A	131	LYS	1	0.807	0.897	27.953	-0.077	-0.077	0.000	0.000	0.000	0.000
131	A	132	ASP	-1	-0.842	-0.904	26.362	0.141	0.141	0.000	0.000	0.000	0.000
132	A	133	GLU	-1	-0.953	-0.969	24.738	0.128	0.128	0.000	0.000	0.000	0.000
133	A	134	ASN	0	0.045	-0.002	22.028	0.023	0.023	0.000	0.000	0.000	0.000
134	A	135	SER	0	0.028	0.024	21.124	0.028	0.028	0.000	0.000	0.000	0.000
135	A	136	ILE	0	0.037	0.012	16.699	0.018	0.018	0.000	0.000	0.000	0.000
136	A	137	TYR	0	-0.004	-0.018	16.127	0.020	0.020	0.000	0.000	0.000	0.000
137	A	138	LEU	0	0.026	0.008	16.725	0.039	0.039	0.000	0.000	0.000	0.000
138	A	139	ILE	0	-0.007	0.009	16.069	0.015	0.015	0.000	0.000	0.000	0.000
139	A	140	LEU	0	-0.034	-0.020	11.604	0.026	0.026	0.000	0.000	0.000	0.000
140	A	141	ILE	0	0.020	0.013	13.028	0.069	0.069	0.000	0.000	0.000	0.000
141	A	142	ALA	0	0.024	0.020	15.101	0.006	0.006	0.000	0.000	0.000	0.000
142	A	143	LYS	1	0.914	0.959	10.367	-0.508	-0.508	0.000	0.000	0.000	0.000
143	A	144	ALA	0	-0.010	0.005	10.808	0.018	0.018	0.000	0.000	0.000	0.000
144	A	145	LEU	0	-0.002	-0.008	11.748	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	146	ASN	0	0.024	0.012	14.609	-0.037	-0.037	0.000	0.000	0.000	0.000
146	A	147	GLN	0	-0.025	-0.014	8.136	0.018	0.018	0.000	0.000	0.000	0.000
147	A	148	SER	0	-0.023	-0.025	11.609	-0.033	-0.033	0.000	0.000	0.000	0.000
148	A	149	ARG	1	0.904	0.963	13.063	-0.261	-0.261	0.000	0.000	0.000	0.000
149	A	150	LEU	0	0.015	0.029	11.693	-0.026	-0.026	0.000	0.000	0.000	0.000
150	A	151	GLU	-1	-0.776	-0.889	9.074	0.344	0.344	0.000	0.000	0.000	0.000
151	A	152	PHE	0	-0.025	0.002	12.927	-0.039	-0.039	0.000	0.000	0.000	0.000
152	A	153	LYS	1	0.932	0.979	16.354	-0.203	-0.203	0.000	0.000	0.000	0.000
153	A	154	LEU	0	0.007	-0.017	12.401	-0.022	-0.022	0.000	0.000	0.000	0.000
154	A	155	ALA	0	0.038	0.016	15.778	-0.025	-0.025	0.000	0.000	0.000	0.000
155	A	156	ARG	1	0.875	0.926	17.191	-0.142	-0.142	0.000	0.000	0.000	0.000
156	A	157	ILE	0	-0.008	0.005	19.195	-0.015	-0.015	0.000	0.000	0.000	0.000
157	A	158	GLU	-1	-0.884	-0.963	17.266	0.043	0.043	0.000	0.000	0.000	0.000
158	A	159	LEU	0	0.012	0.004	20.204	-0.012	-0.012	0.000	0.000	0.000	0.000
159	A	160	SER	0	-0.019	-0.011	22.473	-0.008	-0.008	0.000	0.000	0.000	0.000
160	A	161	LYS	1	0.861	0.934	20.764	-0.066	-0.066	0.000	0.000	0.000	0.000
161	A	162	TYR	0	-0.013	0.013	24.227	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	163	TYR	0	-0.008	-0.036	24.904	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	164	ASN	0	-0.046	-0.008	28.258	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	165	THR	0	-0.045	-0.033	28.868	0.000	0.000	0.000	0.000	0.000	0.000
165	A	166	ASN	0	-0.014	0.001	27.668	0.006	0.006	0.000	0.000	0.000	0.000
166	A	167	LEU	0	0.015	0.037	25.001	0.006	0.006	0.000	0.000	0.000	0.000

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