FMO DATABASE

FMODB ID: 765RK

Calculation Name: 4C92-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4C92

Chain ID: B

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	105
LigandCharge	DLY=1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-793489.300854
FMO2-HF: Nuclear repulsion	750815.667231
FMO2-HF: Total energy	-42673.633623
FMO2-MP2: Total energy	-42798.327556

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(B:-9:SER)

Summations of interaction energy for fragment #1(B:-9: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.
-3.31	1.181	0.913	-2.677	-2.727	0.006

Interaction energy analysis for fragmet #1(B:-9:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.027 / q_NPA : -0.006

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

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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	B	-7	ASN	0	-0.046	-0.041	3.811	-0.328	2.068	-0.031	-1.181	-1.184	0.002
4	B	-6	LEU	0	0.059	0.032	6.257	-0.497	-0.497	0.000	0.000	0.000	0.000
5	B	-5	TYR	0	-0.031	-0.029	9.646	-0.103	-0.103	0.000	0.000	0.000	0.000
6	B	-4	PHE	0	-0.026	-0.040	8.135	0.004	0.004	0.000	0.000	0.000	0.000
7	B	-3	GLN	0	0.034	0.013	9.404	-0.118	-0.118	0.000	0.000	0.000	0.000
8	B	-2	GLY	0	0.014	0.015	11.549	-0.054	-0.054	0.000	0.000	0.000	0.000
9	B	-1	SER	0	-0.046	-0.035	12.328	0.046	0.046	0.000	0.000	0.000	0.000
10	B	0	GLY	0	0.117	0.075	14.529	0.028	0.028	0.000	0.000	0.000	0.000
11	B	1	SER	0	-0.030	-0.019	15.588	0.029	0.029	0.000	0.000	0.000	0.000
12	B	2	LEU	0	0.042	0.057	13.300	0.010	0.010	0.000	0.000	0.000	0.000
13	B	3	PHE	0	0.094	0.018	15.219	0.028	0.028	0.000	0.000	0.000	0.000
14	B	4	PHE	0	0.033	0.020	18.172	0.007	0.007	0.000	0.000	0.000	0.000
15	B	5	SER	0	-0.060	-0.044	13.859	-0.016	-0.016	0.000	0.000	0.000	0.000
16	B	6	PHE	0	-0.036	-0.010	15.517	0.027	0.027	0.000	0.000	0.000	0.000
17	B	7	PHE	0	0.049	0.005	16.376	0.016	0.016	0.000	0.000	0.000	0.000
18	B	8	LYS	1	0.866	0.954	17.344	0.159	0.159	0.000	0.000	0.000	0.000
19	B	9	THR	0	-0.004	0.003	15.108	0.018	0.018	0.000	0.000	0.000	0.000
20	B	10	LEU	0	-0.058	-0.025	17.638	0.016	0.016	0.000	0.000	0.000	0.000
21	B	11	VAL	0	-0.045	-0.017	20.863	-0.002	-0.002	0.000	0.000	0.000	0.000
22	B	12	ASP	-1	-0.909	-0.971	23.007	-0.001	-0.001	0.000	0.000	0.000	0.000
23	B	13	GLN	0	-0.070	-0.025	22.150	0.010	0.010	0.000	0.000	0.000	0.000
24	B	14	GLU	-1	-0.927	-0.966	25.463	0.012	0.012	0.000	0.000	0.000	0.000
25	B	15	VAL	0	-0.031	-0.016	25.249	0.005	0.005	0.000	0.000	0.000	0.000
26	B	16	VAL	0	0.005	-0.011	28.229	-0.003	-0.003	0.000	0.000	0.000	0.000
27	B	17	VAL	0	-0.029	-0.007	29.048	0.000	0.000	0.000	0.000	0.000	0.000
28	B	18	GLU	-1	-0.727	-0.838	31.251	-0.003	-0.003	0.000	0.000	0.000	0.000
29	B	19	LEU	0	-0.009	-0.003	32.698	-0.003	-0.003	0.000	0.000	0.000	0.000
30	B	20	LYS	1	0.815	0.872	32.282	0.029	0.029	0.000	0.000	0.000	0.000
31	B	21	ASN	0	-0.078	-0.060	36.670	0.000	0.000	0.000	0.000	0.000	0.000
32	B	22	ASP	-1	-0.805	-0.891	38.225	-0.007	-0.007	0.000	0.000	0.000	0.000
33	B	23	ILE	0	-0.045	0.018	38.590	0.001	0.001	0.000	0.000	0.000	0.000
34	B	24	GLU	-1	-0.897	-0.959	35.461	0.001	0.001	0.000	0.000	0.000	0.000
35	B	25	ILE	0	-0.043	-0.050	34.580	0.000	0.000	0.000	0.000	0.000	0.000
36	B	26	LYS	1	0.937	0.982	32.906	-0.009	-0.009	0.000	0.000	0.000	0.000
37	B	27	GLY	0	0.023	0.000	31.870	-0.002	-0.002	0.000	0.000	0.000	0.000
38	B	28	THR	0	0.004	0.024	28.360	0.005	0.005	0.000	0.000	0.000	0.000
39	B	29	LEU	0	-0.037	0.000	23.416	-0.006	-0.006	0.000	0.000	0.000	0.000
40	B	30	GLN	0	-0.030	-0.020	26.758	-0.004	-0.004	0.000	0.000	0.000	0.000
41	B	31	SER	0	0.008	-0.023	25.686	-0.009	-0.009	0.000	0.000	0.000	0.000
42	B	32	VAL	0	-0.030	-0.003	21.834	0.005	0.005	0.000	0.000	0.000	0.000
43	B	33	ASP	-1	-0.779	-0.882	24.563	-0.081	-0.081	0.000	0.000	0.000	0.000
44	B	34	GLN	0	0.014	-0.002	22.663	-0.003	-0.003	0.000	0.000	0.000	0.000
45	B	35	PHE	0	-0.064	-0.025	23.697	-0.002	-0.002	0.000	0.000	0.000	0.000
46	B	36	LEU	0	-0.038	-0.021	21.616	0.008	0.008	0.000	0.000	0.000	0.000
47	B	37	ASN	0	-0.043	-0.021	25.472	0.013	0.013	0.000	0.000	0.000	0.000
48	B	38	LEU	0	0.000	0.001	25.816	-0.003	-0.003	0.000	0.000	0.000	0.000
49	B	39	LYS	1	0.923	0.964	28.776	0.042	0.042	0.000	0.000	0.000	0.000
50	B	40	LEU	0	0.030	0.024	29.431	0.001	0.001	0.000	0.000	0.000	0.000
51	B	41	ASP	-1	-0.805	-0.909	31.408	-0.021	-0.021	0.000	0.000	0.000	0.000
52	B	42	ASN	0	-0.060	-0.036	33.294	0.002	0.002	0.000	0.000	0.000	0.000
53	B	43	ILE	0	-0.021	-0.008	34.837	0.002	0.002	0.000	0.000	0.000	0.000
54	B	44	SER	0	-0.038	-0.013	36.726	0.001	0.001	0.000	0.000	0.000	0.000
55	B	45	CYS	0	-0.004	0.000	37.601	0.000	0.000	0.000	0.000	0.000	0.000
56	B	46	THR	0	0.010	0.017	39.107	0.001	0.001	0.000	0.000	0.000	0.000
57	B	47	ASP	-1	-0.904	-0.956	41.604	-0.008	-0.008	0.000	0.000	0.000	0.000
58	B	48	GLU	-1	-0.937	-0.962	44.402	-0.009	-0.009	0.000	0.000	0.000	0.000
59	B	49	LYS	1	0.942	0.954	46.633	0.004	0.004	0.000	0.000	0.000	0.000
60	B	50	LYS	1	0.889	0.961	46.395	0.014	0.014	0.000	0.000	0.000	0.000
61	B	51	TYR	0	0.009	-0.012	44.070	-0.001	-0.001	0.000	0.000	0.000	0.000
62	B	52	PRO	0	0.028	0.039	47.667	0.001	0.001	0.000	0.000	0.000	0.000
63	B	53	HIS	0	0.114	0.052	44.414	-0.001	-0.001	0.000	0.000	0.000	0.000
64	B	54	LEU	0	-0.029	-0.022	44.858	0.000	0.000	0.000	0.000	0.000	0.000
65	B	55	GLY	0	0.008	-0.001	44.869	0.000	0.000	0.000	0.000	0.000	0.000
66	B	56	SER	0	-0.050	-0.032	45.262	0.001	0.001	0.000	0.000	0.000	0.000
67	B	57	VAL	0	0.018	0.016	40.092	-0.001	-0.001	0.000	0.000	0.000	0.000
68	B	58	ARG	1	0.932	0.968	38.866	0.009	0.009	0.000	0.000	0.000	0.000
69	B	59	ASN	0	0.063	0.024	35.083	0.003	0.003	0.000	0.000	0.000	0.000
70	B	60	ILE	0	-0.025	0.015	34.902	-0.001	-0.001	0.000	0.000	0.000	0.000
71	B	61	PHE	0	-0.018	-0.011	31.621	-0.001	-0.001	0.000	0.000	0.000	0.000
72	B	62	ILE	0	0.017	0.011	31.874	0.002	0.002	0.000	0.000	0.000	0.000
73	B	63	ARG	1	0.953	0.982	31.773	0.045	0.045	0.000	0.000	0.000	0.000
74	B	64	GLY	0	0.125	0.038	29.328	0.003	0.003	0.000	0.000	0.000	0.000
75	B	65	SER	0	-0.007	-0.014	30.136	0.002	0.002	0.000	0.000	0.000	0.000
76	B	66	THR	0	-0.105	-0.053	32.101	0.003	0.003	0.000	0.000	0.000	0.000
77	B	67	VAL	0	0.054	0.038	28.896	0.003	0.003	0.000	0.000	0.000	0.000
78	B	68	ARG	1	0.740	0.864	31.278	0.007	0.007	0.000	0.000	0.000	0.000
79	B	69	TYR	0	-0.004	0.004	28.527	0.000	0.000	0.000	0.000	0.000	0.000
80	B	70	VAL	0	0.031	0.007	25.481	-0.002	-0.002	0.000	0.000	0.000	0.000
81	B	71	TYR	0	-0.057	-0.018	25.878	0.006	0.006	0.000	0.000	0.000	0.000
82	B	72	LEU	0	0.015	-0.015	21.333	0.000	0.000	0.000	0.000	0.000	0.000
83	B	73	ASN	0	0.026	0.010	24.193	-0.002	-0.002	0.000	0.000	0.000	0.000
84	B	74	LYS	1	0.925	0.965	17.068	-0.128	-0.128	0.000	0.000	0.000	0.000
85	B	75	ASN	0	-0.053	-0.057	19.662	0.011	0.011	0.000	0.000	0.000	0.000
86	B	76	MET	0	0.024	0.044	19.630	0.012	0.012	0.000	0.000	0.000	0.000
87	B	77	VAL	0	0.031	0.027	15.236	0.004	0.004	0.000	0.000	0.000	0.000
88	B	78	ASP	-1	-0.822	-0.904	11.290	0.413	0.413	0.000	0.000	0.000	0.000
89	B	79	THR	0	0.020	-0.024	12.452	0.022	0.022	0.000	0.000	0.000	0.000
90	B	80	ASN	0	-0.028	-0.001	9.357	-0.090	-0.090	0.000	0.000	0.000	0.000
91	B	81	LEU	0	0.055	0.027	6.512	0.004	0.004	0.000	0.000	0.000	0.000
92	B	82	LEU	0	0.037	0.044	8.908	-0.023	-0.023	0.000	0.000	0.000	0.000
93	B	83	GLN	0	-0.036	0.003	11.512	-0.064	-0.064	0.000	0.000	0.000	0.000
94	B	84	ASP	-1	-0.879	-0.936	5.286	1.068	1.068	0.000	0.000	0.000	0.000
95	B	85	ALA	0	0.018	0.008	8.286	-0.076	-0.076	0.000	0.000	0.000	0.000
96	B	86	THR	0	0.024	-0.015	9.579	-0.127	-0.127	0.000	0.000	0.000	0.000
97	B	87	ARG	1	0.911	0.968	9.547	-0.029	-0.029	0.000	0.000	0.000	0.000
98	B	88	ARG	1	0.874	0.946	2.209	-3.593	-1.498	0.944	-1.496	-1.543	0.004
99	B	89	GLU	-1	-0.892	-0.941	9.813	-0.202	-0.202	0.000	0.000	0.000	0.000
100	B	90	VAL	0	0.039	0.037	13.360	-0.015	-0.015	0.000	0.000	0.000	0.000
101	B	91	MET	0	-0.068	-0.041	10.296	0.001	0.001	0.000	0.000	0.000	0.000
102	B	92	THR	0	-0.133	-0.083	12.344	-0.008	-0.008	0.000	0.000	0.000	0.000
103	B	93	GLU	-1	-0.880	-0.954	14.870	-0.180	-0.180	0.000	0.000	0.000	0.000
104	B	94	ARG	1	0.885	0.976	16.373	0.165	0.165	0.000	0.000	0.000	0.000
105	B	95	DLY	1	0.892	0.941	17.710	0.197	0.197	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:-9:SER)