FMO DATABASE

FMODB ID: ZV1QN

Calculation Name: 4C92-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4C92

Chain ID: A

ChEMBL ID:

UniProt ID: P47017

Base Structure: X-ray

Registration Date: 2023-09-23

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	130
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1128212.881526
FMO2-HF: Nuclear repulsion	1073482.786122
FMO2-HF: Total energy	-54730.095404
FMO2-MP2: Total energy	-54887.110999

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:43:THR)

Summations of interaction energy for fragment #1(A:43:THR)

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.
-1.921	-0.251	-0.019	-0.677	-0.973	0.003

Interaction energy analysis for fragmet #1(A:43:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.017 / q_NPA : -0.021

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	45	ALA	0	0.025	0.012	3.800	-2.235	-0.730	-0.018	-0.669	-0.817	0.003
4	A	46	ILE	0	-0.019	-0.014	6.528	0.654	0.654	0.000	0.000	0.000	0.000
5	A	47	VAL	0	-0.007	-0.007	8.892	-0.111	-0.111	0.000	0.000	0.000	0.000
6	A	48	SER	0	0.003	0.013	12.098	0.160	0.160	0.000	0.000	0.000	0.000
7	A	49	SER	0	-0.041	-0.022	15.118	-0.055	-0.055	0.000	0.000	0.000	0.000
8	A	50	VAL	0	-0.078	-0.048	18.576	0.042	0.042	0.000	0.000	0.000	0.000
9	A	51	ASP	-1	-0.913	-0.983	21.361	-0.106	-0.106	0.000	0.000	0.000	0.000
10	A	52	ARG	1	0.843	0.954	23.358	0.071	0.071	0.000	0.000	0.000	0.000
11	A	53	LYS	1	1.031	1.021	26.139	0.077	0.077	0.000	0.000	0.000	0.000
12	A	54	ILE	0	-0.025	-0.005	23.102	0.006	0.006	0.000	0.000	0.000	0.000
13	A	55	PHE	0	0.021	0.017	27.265	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	56	VAL	0	0.029	-0.004	23.076	-0.010	-0.010	0.000	0.000	0.000	0.000
15	A	57	LEU	0	-0.008	0.006	25.396	0.010	0.010	0.000	0.000	0.000	0.000
16	A	58	LEU	0	0.022	-0.001	22.572	-0.024	-0.024	0.000	0.000	0.000	0.000
17	A	59	ARG	1	0.881	0.923	20.289	0.350	0.350	0.000	0.000	0.000	0.000
18	A	60	ASP	-1	-0.841	-0.915	25.199	-0.230	-0.230	0.000	0.000	0.000	0.000
19	A	61	GLY	0	0.004	-0.007	28.105	0.017	0.017	0.000	0.000	0.000	0.000
20	A	62	ARG	1	0.738	0.868	27.734	0.243	0.243	0.000	0.000	0.000	0.000
21	A	63	MET	0	0.023	0.003	28.688	-0.009	-0.009	0.000	0.000	0.000	0.000
22	A	64	LEU	0	-0.016	-0.009	25.355	0.002	0.002	0.000	0.000	0.000	0.000
23	A	65	PHE	0	0.053	0.021	28.666	0.001	0.001	0.000	0.000	0.000	0.000
24	A	66	GLY	0	0.049	0.031	27.748	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	67	VAL	0	-0.029	-0.012	26.023	0.010	0.010	0.000	0.000	0.000	0.000
26	A	68	LEU	0	-0.004	0.006	19.367	-0.020	-0.020	0.000	0.000	0.000	0.000
27	A	69	ARG	1	0.895	0.949	21.643	0.173	0.173	0.000	0.000	0.000	0.000
28	A	70	THR	0	0.000	-0.011	15.558	0.019	0.019	0.000	0.000	0.000	0.000
29	A	71	PHE	0	0.021	0.012	14.324	0.002	0.002	0.000	0.000	0.000	0.000
30	A	72	ASP	-1	-0.773	-0.869	9.583	-1.131	-1.131	0.000	0.000	0.000	0.000
31	A	73	GLN	0	0.016	-0.012	5.171	0.220	0.220	0.000	0.000	0.000	0.000
32	A	74	TYR	0	-0.086	-0.041	4.239	-0.113	0.052	-0.001	-0.008	-0.156	0.000
33	A	75	ALA	0	0.006	0.010	10.979	0.080	0.080	0.000	0.000	0.000	0.000
34	A	76	ASN	0	-0.034	-0.018	11.073	0.159	0.159	0.000	0.000	0.000	0.000
35	A	77	LEU	0	-0.012	-0.013	14.594	0.037	0.037	0.000	0.000	0.000	0.000
36	A	78	ILE	0	-0.005	0.003	17.019	-0.014	-0.014	0.000	0.000	0.000	0.000
37	A	79	LEU	0	0.001	-0.009	19.924	0.030	0.030	0.000	0.000	0.000	0.000
38	A	80	GLN	0	0.004	-0.016	23.494	-0.012	-0.012	0.000	0.000	0.000	0.000
39	A	81	ASP	-1	-0.916	-0.959	26.600	-0.131	-0.131	0.000	0.000	0.000	0.000
40	A	82	CYS	0	-0.044	-0.018	26.704	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	83	VAL	0	0.065	0.040	29.383	0.004	0.004	0.000	0.000	0.000	0.000
42	A	84	GLU	-1	-0.870	-0.942	31.245	-0.196	-0.196	0.000	0.000	0.000	0.000
43	A	85	ARG	1	0.861	0.927	32.604	0.116	0.116	0.000	0.000	0.000	0.000
44	A	86	ILE	0	-0.058	-0.025	34.294	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	87	TYR	0	0.053	0.011	35.321	0.004	0.004	0.000	0.000	0.000	0.000
46	A	88	PHE	0	-0.015	-0.011	39.108	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	89	SER	0	0.057	0.017	41.766	0.002	0.002	0.000	0.000	0.000	0.000
48	A	90	GLU	-1	-0.998	-0.991	43.500	-0.066	-0.066	0.000	0.000	0.000	0.000
49	A	91	GLU	-1	-0.904	-0.958	45.744	-0.074	-0.074	0.000	0.000	0.000	0.000
50	A	92	ASN	0	-0.057	-0.032	46.291	0.001	0.001	0.000	0.000	0.000	0.000
51	A	93	LYS	1	0.884	0.959	45.245	0.074	0.074	0.000	0.000	0.000	0.000
52	A	94	TYR	0	0.022	0.002	39.996	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	95	ALA	0	-0.006	0.010	39.808	0.003	0.003	0.000	0.000	0.000	0.000
54	A	96	GLU	-1	-0.799	-0.919	36.683	-0.115	-0.115	0.000	0.000	0.000	0.000
55	A	97	GLU	-1	-0.873	-0.932	35.515	-0.136	-0.136	0.000	0.000	0.000	0.000
56	A	98	ASP	-1	-0.879	-0.921	34.074	-0.132	-0.132	0.000	0.000	0.000	0.000
57	A	99	ARG	1	0.706	0.832	29.394	0.168	0.168	0.000	0.000	0.000	0.000
58	A	100	GLY	0	0.014	0.024	29.604	-0.012	-0.012	0.000	0.000	0.000	0.000
59	A	101	ILE	0	-0.015	-0.005	24.063	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	102	PHE	0	0.010	0.002	23.556	-0.012	-0.012	0.000	0.000	0.000	0.000
61	A	103	MET	0	-0.013	-0.002	17.529	-0.030	-0.030	0.000	0.000	0.000	0.000
62	A	104	ILE	0	-0.036	-0.018	19.160	0.006	0.006	0.000	0.000	0.000	0.000
63	A	105	ARG	1	0.857	0.892	13.234	0.834	0.834	0.000	0.000	0.000	0.000
64	A	106	GLY	0	0.096	0.044	14.857	0.067	0.067	0.000	0.000	0.000	0.000
65	A	107	GLU	-1	-0.817	-0.875	15.188	-0.694	-0.694	0.000	0.000	0.000	0.000
66	A	108	ASN	0	-0.092	-0.058	17.012	0.025	0.025	0.000	0.000	0.000	0.000
67	A	109	VAL	0	0.008	0.008	19.068	0.053	0.053	0.000	0.000	0.000	0.000
68	A	110	VAL	0	-0.046	0.008	20.533	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	111	MET	0	-0.034	-0.032	22.302	0.010	0.010	0.000	0.000	0.000	0.000
70	A	112	LEU	0	0.021	0.017	19.853	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	113	GLY	0	-0.017	-0.007	24.079	0.010	0.010	0.000	0.000	0.000	0.000
72	A	114	GLU	-1	-0.866	-0.929	25.762	-0.071	-0.071	0.000	0.000	0.000	0.000
73	A	115	VAL	0	-0.015	0.002	27.411	0.004	0.004	0.000	0.000	0.000	0.000
74	A	116	ASP	-1	-0.842	-0.920	30.985	-0.054	-0.054	0.000	0.000	0.000	0.000
75	A	117	ILE	0	-0.021	-0.034	32.141	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	118	ASP	-1	-0.817	-0.901	35.462	-0.059	-0.059	0.000	0.000	0.000	0.000
77	A	119	LYS	1	0.758	0.882	37.066	0.068	0.068	0.000	0.000	0.000	0.000
78	A	120	GLU	-1	-0.945	-0.996	34.774	-0.077	-0.077	0.000	0.000	0.000	0.000
79	A	121	ASP	-1	-0.871	-0.936	38.143	-0.080	-0.080	0.000	0.000	0.000	0.000
80	A	122	GLN	0	-0.030	0.002	40.824	0.001	0.001	0.000	0.000	0.000	0.000
81	A	123	PRO	0	-0.065	-0.040	40.578	0.001	0.001	0.000	0.000	0.000	0.000
82	A	124	LEU	0	0.000	-0.018	38.907	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	125	GLU	-1	-0.937	-0.939	43.359	-0.051	-0.051	0.000	0.000	0.000	0.000
84	A	126	ALA	0	-0.062	-0.017	46.567	0.002	0.002	0.000	0.000	0.000	0.000
85	A	127	MET	0	-0.107	-0.042	42.386	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	128	GLU	-1	-0.900	-0.952	46.896	-0.067	-0.067	0.000	0.000	0.000	0.000
87	A	129	ARG	1	0.887	0.951	40.381	0.090	0.090	0.000	0.000	0.000	0.000
88	A	130	ILE	0	0.004	0.003	43.749	0.002	0.002	0.000	0.000	0.000	0.000
89	A	131	PRO	0	-0.031	-0.026	43.580	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	132	PHE	0	0.071	0.034	34.706	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	133	LYS	1	0.978	0.985	40.255	0.100	0.100	0.000	0.000	0.000	0.000
92	A	134	GLU	-1	-0.896	-0.959	41.733	-0.087	-0.087	0.000	0.000	0.000	0.000
93	A	135	ALA	0	0.060	0.038	40.408	0.000	0.000	0.000	0.000	0.000	0.000
94	A	136	TRP	0	0.005	0.004	34.282	0.001	0.001	0.000	0.000	0.000	0.000
95	A	137	LEU	0	-0.042	-0.026	38.902	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	138	THR	0	-0.024	0.001	41.533	0.001	0.001	0.000	0.000	0.000	0.000
97	A	139	LYS	1	0.897	0.937	32.818	0.166	0.166	0.000	0.000	0.000	0.000
98	A	140	GLN	0	0.010	0.008	37.525	0.003	0.003	0.000	0.000	0.000	0.000
99	A	141	LYS	1	0.927	0.964	38.524	0.097	0.097	0.000	0.000	0.000	0.000
100	A	142	ASN	0	0.007	-0.010	39.387	0.005	0.005	0.000	0.000	0.000	0.000
101	A	143	ASP	-1	-0.846	-0.911	34.795	-0.157	-0.157	0.000	0.000	0.000	0.000
102	A	144	GLU	-1	-0.993	-0.999	37.192	-0.111	-0.111	0.000	0.000	0.000	0.000
103	A	145	LYS	1	0.975	0.985	39.402	0.095	0.095	0.000	0.000	0.000	0.000
104	A	146	ARG	1	1.018	1.026	34.013	0.148	0.148	0.000	0.000	0.000	0.000
105	A	147	PHE	0	0.023	0.003	33.508	0.001	0.001	0.000	0.000	0.000	0.000
106	A	148	LYS	1	0.910	0.942	36.932	0.120	0.120	0.000	0.000	0.000	0.000
107	A	149	GLU	-1	-0.912	-0.956	40.149	-0.096	-0.096	0.000	0.000	0.000	0.000
108	A	150	GLU	-1	-0.866	-0.933	35.077	-0.121	-0.121	0.000	0.000	0.000	0.000
109	A	151	THR	0	-0.067	-0.027	36.608	0.001	0.001	0.000	0.000	0.000	0.000
110	A	152	HIS	0	-0.034	-0.023	38.377	0.003	0.003	0.000	0.000	0.000	0.000
111	A	153	LYS	1	0.967	0.993	37.746	0.101	0.101	0.000	0.000	0.000	0.000
112	A	154	GLY	0	0.066	0.033	37.430	0.003	0.003	0.000	0.000	0.000	0.000
113	A	155	LYS	1	0.822	0.913	38.222	0.111	0.111	0.000	0.000	0.000	0.000
114	A	156	LYS	1	0.932	0.951	41.140	0.086	0.086	0.000	0.000	0.000	0.000
115	A	157	MET	0	0.020	0.015	39.066	0.003	0.003	0.000	0.000	0.000	0.000
116	A	158	ALA	0	0.103	0.071	39.141	0.002	0.002	0.000	0.000	0.000	0.000
117	A	159	ARG	1	0.836	0.923	40.649	0.088	0.088	0.000	0.000	0.000	0.000
118	A	160	HIS	0	-0.054	-0.027	43.244	0.007	0.007	0.000	0.000	0.000	0.000
119	A	161	GLY	0	-0.011	-0.002	41.140	0.003	0.003	0.000	0.000	0.000	0.000
120	A	162	ILE	0	-0.013	-0.001	37.247	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	163	VAL	0	0.015	0.005	33.172	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	164	TYR	0	-0.057	-0.039	34.441	0.004	0.004	0.000	0.000	0.000	0.000
123	A	165	ASP	-1	-0.921	-0.952	28.962	-0.180	-0.180	0.000	0.000	0.000	0.000
124	A	166	PHE	0	-0.013	-0.021	30.589	0.001	0.001	0.000	0.000	0.000	0.000
125	A	167	HIS	0	0.003	0.011	24.662	-0.011	-0.011	0.000	0.000	0.000	0.000
126	A	168	LYS	1	0.932	0.947	28.359	0.200	0.200	0.000	0.000	0.000	0.000
127	A	169	SER	0	-0.004	-0.001	25.222	0.002	0.002	0.000	0.000	0.000	0.000
128	A	170	ASP	-1	-0.853	-0.906	25.268	-0.266	-0.266	0.000	0.000	0.000	0.000
129	A	171	MET	0	-0.024	-0.001	27.701	0.022	0.022	0.000	0.000	0.000	0.000
130	A	172	TYR	0	-0.026	0.002	25.289	0.014	0.014	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:43:THR)