FMO DATABASE

FMODB ID: QVJ3Y

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:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
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
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1129681.079575
FMO2-HF: Nuclear repulsion	1074949.719184
FMO2-HF: Total energy	-54731.360391
FMO2-MP2: Total energy	-54888.489468

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.
-1.429	-0.12	-0.008	-0.481	-0.819	0.002

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 : -0.004 / 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	45	ALA	0	0.023	0.019	3.865	-1.686	-0.607	-0.006	-0.467	-0.606	0.002
4	A	46	ILE	0	-0.007	-0.011	6.526	0.517	0.517	0.000	0.000	0.000	0.000
5	A	47	VAL	0	-0.022	-0.015	8.787	-0.138	-0.138	0.000	0.000	0.000	0.000
6	A	48	SER	0	-0.020	-0.005	11.845	0.142	0.142	0.000	0.000	0.000	0.000
7	A	49	SER	0	-0.030	-0.013	14.759	-0.044	-0.044	0.000	0.000	0.000	0.000
8	A	50	VAL	0	-0.047	-0.026	18.224	0.033	0.033	0.000	0.000	0.000	0.000
9	A	51	ASP	-1	-0.810	-0.904	21.262	0.001	0.001	0.000	0.000	0.000	0.000
10	A	52	ARG	1	0.833	0.926	22.947	-0.050	-0.050	0.000	0.000	0.000	0.000
11	A	53	LYS	1	0.874	0.931	25.513	-0.019	-0.019	0.000	0.000	0.000	0.000
12	A	54	ILE	0	-0.010	-0.010	22.953	0.004	0.004	0.000	0.000	0.000	0.000
13	A	55	PHE	0	0.039	0.028	27.114	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	56	VAL	0	-0.008	-0.023	23.273	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	57	LEU	0	0.004	0.014	25.413	0.007	0.007	0.000	0.000	0.000	0.000
16	A	58	LEU	0	0.040	0.012	22.991	-0.019	-0.019	0.000	0.000	0.000	0.000
17	A	59	ARG	1	0.829	0.892	20.313	0.307	0.307	0.000	0.000	0.000	0.000
18	A	60	ASP	-1	-0.805	-0.895	25.374	-0.169	-0.169	0.000	0.000	0.000	0.000
19	A	61	GLY	0	0.004	0.001	28.412	0.014	0.014	0.000	0.000	0.000	0.000
20	A	62	ARG	1	0.767	0.862	28.343	0.167	0.167	0.000	0.000	0.000	0.000
21	A	63	MET	0	0.006	-0.004	29.186	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	64	LEU	0	-0.027	-0.011	25.803	0.001	0.001	0.000	0.000	0.000	0.000
23	A	65	PHE	0	0.073	0.024	28.930	0.001	0.001	0.000	0.000	0.000	0.000
24	A	66	GLY	0	0.045	0.028	28.405	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	67	VAL	0	-0.011	0.004	26.361	0.009	0.009	0.000	0.000	0.000	0.000
26	A	68	LEU	0	0.009	0.007	19.204	-0.012	-0.012	0.000	0.000	0.000	0.000
27	A	69	ARG	1	0.850	0.904	21.846	0.020	0.020	0.000	0.000	0.000	0.000
28	A	70	THR	0	-0.028	-0.032	15.755	0.038	0.038	0.000	0.000	0.000	0.000
29	A	71	PHE	0	0.015	0.025	14.043	-0.023	-0.023	0.000	0.000	0.000	0.000
30	A	72	ASP	-1	-0.742	-0.855	9.643	-0.688	-0.688	0.000	0.000	0.000	0.000
31	A	73	GLN	0	0.020	-0.005	4.438	0.223	0.267	-0.001	-0.004	-0.039	0.000
32	A	74	TYR	0	-0.092	-0.042	4.367	-0.343	-0.157	-0.001	-0.010	-0.174	0.000
33	A	75	ALA	0	-0.001	0.005	10.805	0.031	0.031	0.000	0.000	0.000	0.000
34	A	76	ASN	0	-0.038	-0.031	11.300	0.078	0.078	0.000	0.000	0.000	0.000
35	A	77	LEU	0	-0.024	-0.016	14.814	0.054	0.054	0.000	0.000	0.000	0.000
36	A	78	ILE	0	-0.006	-0.005	16.840	-0.022	-0.022	0.000	0.000	0.000	0.000
37	A	79	LEU	0	0.010	0.000	19.947	0.029	0.029	0.000	0.000	0.000	0.000
38	A	80	GLN	0	-0.019	-0.028	23.608	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	81	ASP	-1	-0.836	-0.920	26.941	-0.037	-0.037	0.000	0.000	0.000	0.000
40	A	82	CYS	0	-0.055	-0.004	27.155	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	83	VAL	0	0.061	0.028	29.877	0.000	0.000	0.000	0.000	0.000	0.000
42	A	84	GLU	-1	-0.828	-0.899	31.719	-0.130	-0.130	0.000	0.000	0.000	0.000
43	A	85	ARG	1	0.752	0.850	32.774	0.054	0.054	0.000	0.000	0.000	0.000
44	A	86	ILE	0	-0.067	-0.030	34.632	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	87	TYR	0	0.059	0.021	35.587	0.004	0.004	0.000	0.000	0.000	0.000
46	A	88	PHE	0	-0.042	-0.031	39.459	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	89	SER	0	0.042	0.005	42.075	0.002	0.002	0.000	0.000	0.000	0.000
48	A	90	GLU	-1	-0.919	-0.948	43.816	-0.048	-0.048	0.000	0.000	0.000	0.000
49	A	91	GLU	-1	-0.921	-0.948	46.181	-0.052	-0.052	0.000	0.000	0.000	0.000
50	A	92	ASN	0	-0.056	-0.035	46.397	0.002	0.002	0.000	0.000	0.000	0.000
51	A	93	LYS	1	0.857	0.950	45.265	0.052	0.052	0.000	0.000	0.000	0.000
52	A	94	TYR	0	-0.003	-0.004	40.302	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	95	ALA	0	-0.013	-0.001	40.168	0.001	0.001	0.000	0.000	0.000	0.000
54	A	96	GLU	-1	-0.760	-0.870	37.365	-0.053	-0.053	0.000	0.000	0.000	0.000
55	A	97	GLU	-1	-0.865	-0.921	36.017	-0.087	-0.087	0.000	0.000	0.000	0.000
56	A	98	ASP	-1	-0.884	-0.927	34.476	-0.067	-0.067	0.000	0.000	0.000	0.000
57	A	99	ARG	1	0.679	0.799	29.389	0.099	0.099	0.000	0.000	0.000	0.000
58	A	100	GLY	0	0.019	0.027	29.712	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	101	ILE	0	-0.022	-0.011	24.646	0.003	0.003	0.000	0.000	0.000	0.000
60	A	102	PHE	0	0.016	-0.002	24.202	-0.013	-0.013	0.000	0.000	0.000	0.000
61	A	103	MET	0	-0.023	-0.010	17.730	-0.012	-0.012	0.000	0.000	0.000	0.000
62	A	104	ILE	0	-0.031	-0.009	19.135	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	105	ARG	1	0.872	0.915	12.996	0.682	0.682	0.000	0.000	0.000	0.000
64	A	106	GLY	0	0.082	0.046	14.997	0.048	0.048	0.000	0.000	0.000	0.000
65	A	107	GLU	-1	-0.799	-0.877	15.502	-0.573	-0.573	0.000	0.000	0.000	0.000
66	A	108	ASN	0	-0.057	-0.035	17.413	0.021	0.021	0.000	0.000	0.000	0.000
67	A	109	VAL	0	0.018	0.016	19.082	0.042	0.042	0.000	0.000	0.000	0.000
68	A	110	VAL	0	-0.060	-0.011	20.861	-0.015	-0.015	0.000	0.000	0.000	0.000
69	A	111	MET	0	-0.027	-0.019	22.641	0.011	0.011	0.000	0.000	0.000	0.000
70	A	112	LEU	0	0.000	0.003	19.416	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	113	GLY	0	0.004	0.003	23.886	0.008	0.008	0.000	0.000	0.000	0.000
72	A	114	GLU	-1	-0.856	-0.914	25.316	0.025	0.025	0.000	0.000	0.000	0.000
73	A	115	VAL	0	-0.045	-0.021	26.922	0.000	0.000	0.000	0.000	0.000	0.000
74	A	116	ASP	-1	-0.873	-0.931	30.601	0.003	0.003	0.000	0.000	0.000	0.000
75	A	117	ILE	0	0.001	-0.013	31.470	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	118	ASP	-1	-0.831	-0.910	35.107	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	119	LYS	1	0.797	0.885	36.204	0.021	0.021	0.000	0.000	0.000	0.000
78	A	120	GLU	-1	-0.877	-0.944	34.195	-0.031	-0.031	0.000	0.000	0.000	0.000
79	A	121	ASP	-1	-0.817	-0.901	37.586	-0.037	-0.037	0.000	0.000	0.000	0.000
80	A	122	GLN	0	-0.067	-0.033	40.255	0.001	0.001	0.000	0.000	0.000	0.000
81	A	123	PRO	0	-0.064	-0.026	40.221	0.000	0.000	0.000	0.000	0.000	0.000
82	A	124	LEU	0	-0.014	-0.020	39.034	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	125	GLU	-1	-0.915	-0.940	43.343	-0.015	-0.015	0.000	0.000	0.000	0.000
84	A	126	ALA	0	-0.055	-0.014	46.303	0.001	0.001	0.000	0.000	0.000	0.000
85	A	127	MET	0	-0.072	-0.016	42.488	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	128	GLU	-1	-0.915	-0.965	46.745	-0.040	-0.040	0.000	0.000	0.000	0.000
87	A	129	ARG	1	0.849	0.905	40.509	0.043	0.043	0.000	0.000	0.000	0.000
88	A	130	ILE	0	-0.003	0.016	43.858	0.000	0.000	0.000	0.000	0.000	0.000
89	A	131	PRO	0	-0.010	-0.021	44.015	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	132	PHE	0	0.048	0.030	34.953	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	133	LYS	1	0.951	0.975	40.444	0.069	0.069	0.000	0.000	0.000	0.000
92	A	134	GLU	-1	-0.882	-0.951	42.118	-0.059	-0.059	0.000	0.000	0.000	0.000
93	A	135	ALA	0	0.074	0.045	40.411	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	136	TRP	0	0.019	0.013	34.079	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	137	LEU	0	-0.027	-0.024	38.999	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	138	THR	0	-0.052	-0.023	41.660	0.001	0.001	0.000	0.000	0.000	0.000
97	A	139	LYS	1	0.843	0.913	32.745	0.127	0.127	0.000	0.000	0.000	0.000
98	A	140	GLN	0	0.045	0.027	37.667	0.002	0.002	0.000	0.000	0.000	0.000
99	A	141	LYS	1	0.889	0.938	38.643	0.075	0.075	0.000	0.000	0.000	0.000
100	A	142	ASN	0	0.049	0.020	39.609	0.004	0.004	0.000	0.000	0.000	0.000
101	A	143	ASP	-1	-0.794	-0.890	35.148	-0.125	-0.125	0.000	0.000	0.000	0.000
102	A	144	GLU	-1	-0.846	-0.898	37.035	-0.097	-0.097	0.000	0.000	0.000	0.000
103	A	145	LYS	1	0.820	0.909	39.465	0.082	0.082	0.000	0.000	0.000	0.000
104	A	146	ARG	1	0.997	1.004	33.397	0.121	0.121	0.000	0.000	0.000	0.000
105	A	147	PHE	0	0.021	0.012	33.351	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	148	LYS	1	0.832	0.908	37.039	0.098	0.098	0.000	0.000	0.000	0.000
107	A	149	GLU	-1	-0.891	-0.951	39.944	-0.088	-0.088	0.000	0.000	0.000	0.000
108	A	150	GLU	-1	-0.761	-0.844	34.749	-0.113	-0.113	0.000	0.000	0.000	0.000
109	A	151	THR	0	-0.028	-0.033	36.078	0.001	0.001	0.000	0.000	0.000	0.000
110	A	152	HIS	0	-0.038	-0.024	38.172	0.000	0.000	0.000	0.000	0.000	0.000
111	A	153	LYS	1	0.828	0.912	37.165	0.107	0.107	0.000	0.000	0.000	0.000
112	A	154	GLY	0	0.083	0.040	37.331	0.002	0.002	0.000	0.000	0.000	0.000
113	A	155	LYS	1	0.804	0.905	38.226	0.108	0.108	0.000	0.000	0.000	0.000
114	A	156	LYS	1	0.931	0.964	41.099	0.085	0.085	0.000	0.000	0.000	0.000
115	A	157	MET	0	0.009	0.011	39.011	0.001	0.001	0.000	0.000	0.000	0.000
116	A	158	ALA	0	0.079	0.040	39.044	0.002	0.002	0.000	0.000	0.000	0.000
117	A	159	ARG	1	0.838	0.920	40.511	0.092	0.092	0.000	0.000	0.000	0.000
118	A	160	HIS	0	-0.034	-0.018	43.041	0.007	0.007	0.000	0.000	0.000	0.000
119	A	161	GLY	0	0.010	0.012	40.757	0.002	0.002	0.000	0.000	0.000	0.000
120	A	162	ILE	0	-0.024	-0.007	37.602	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	163	VAL	0	0.015	-0.002	33.470	0.000	0.000	0.000	0.000	0.000	0.000
122	A	164	TYR	0	-0.034	-0.045	33.711	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	165	ASP	-1	-0.880	-0.928	27.830	-0.208	-0.208	0.000	0.000	0.000	0.000
124	A	166	PHE	0	-0.001	-0.006	30.685	0.004	0.004	0.000	0.000	0.000	0.000
125	A	167	HIS	0	0.008	-0.003	25.162	-0.013	-0.013	0.000	0.000	0.000	0.000
126	A	168	LYS	1	0.872	0.920	27.959	0.195	0.195	0.000	0.000	0.000	0.000
127	A	169	SER	0	0.006	-0.010	25.262	0.006	0.006	0.000	0.000	0.000	0.000
128	A	170	ASP	-1	-0.779	-0.835	25.105	-0.240	-0.240	0.000	0.000	0.000	0.000
129	A	171	MET	0	-0.054	-0.016	27.714	0.019	0.019	0.000	0.000	0.000	0.000
130	A	172	TYR	0	-0.082	-0.044	25.252	0.029	0.029	0.000	0.000	0.000	0.000

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