FMO DATABASE

FMODB ID: JQQ79

Calculation Name: 5J4G-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5J4G

Chain ID: A

ChEMBL ID:

UniProt ID: O25562

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	99
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-720620.140495
FMO2-HF: Nuclear repulsion	681334.853834
FMO2-HF: Total energy	-39285.286662
FMO2-MP2: Total energy	-39397.267096

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:1:MET)

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

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.
-0.837	1.088	-0.012	-0.769	-1.144	0.001

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.076 / q_NPA : -0.052

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	3	VAL	0	-0.072	-0.039	3.796	0.575	2.500	-0.012	-0.769	-1.144	0.001
4	A	4	VAL	0	-0.008	0.014	6.416	-0.148	-0.148	0.000	0.000	0.000	0.000
5	A	5	HIS	0	0.057	0.024	9.637	0.220	0.220	0.000	0.000	0.000	0.000
6	A	6	PHE	0	-0.003	-0.021	11.313	-0.040	-0.040	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.014	-0.015	15.242	-0.020	-0.020	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.911	-0.942	14.534	-0.305	-0.305	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.010	0.010	17.560	0.005	0.005	0.000	0.000	0.000	0.000
10	A	10	VAL	0	-0.018	-0.001	20.459	0.020	0.020	0.000	0.000	0.000	0.000
11	A	11	CYS	0	-0.028	-0.002	22.437	-0.019	-0.019	0.000	0.000	0.000	0.000
12	A	12	PHE	0	0.010	-0.010	25.163	0.014	0.014	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.924	-0.963	28.338	0.021	0.021	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.919	0.942	28.714	-0.021	-0.021	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.005	-0.001	26.286	0.004	0.004	0.000	0.000	0.000	0.000
16	A	16	HIS	0	-0.061	-0.013	21.471	0.002	0.002	0.000	0.000	0.000	0.000
17	A	17	ILE	0	0.025	0.000	20.526	0.030	0.030	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.810	-0.878	17.405	0.089	0.089	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.028	-0.028	13.067	0.068	0.068	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.019	0.011	11.911	-0.056	-0.056	0.000	0.000	0.000	0.000
21	A	21	ASN	0	0.043	0.008	6.734	0.106	0.106	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.799	-0.876	8.670	0.429	0.429	0.000	0.000	0.000	0.000
23	A	23	ASN	0	0.083	0.048	7.167	-0.221	-0.221	0.000	0.000	0.000	0.000
24	A	24	SER	0	0.008	0.002	9.016	-0.256	-0.256	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.047	-0.020	11.252	-0.086	-0.086	0.000	0.000	0.000	0.000
26	A	26	HIS	0	-0.005	0.000	10.460	-0.227	-0.227	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.872	0.924	11.993	-0.480	-0.480	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.789	-0.854	9.637	1.299	1.299	0.000	0.000	0.000	0.000
29	A	29	ILE	0	-0.020	-0.015	12.514	-0.100	-0.100	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.812	0.887	15.795	-0.102	-0.102	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.013	-0.015	17.571	-0.037	-0.037	0.000	0.000	0.000	0.000
32	A	32	CYS	0	-0.013	0.023	21.340	0.001	0.001	0.000	0.000	0.000	0.000
33	A	33	MET	0	0.015	-0.014	23.590	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	34	PRO	0	0.027	0.015	26.914	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.818	0.897	30.089	-0.077	-0.077	0.000	0.000	0.000	0.000
36	A	36	GLY	0	-0.012	-0.005	32.692	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.054	-0.015	30.256	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	38	VAL	0	-0.003	-0.011	31.856	0.008	0.008	0.000	0.000	0.000	0.000
39	A	39	MET	0	-0.045	-0.008	24.486	0.000	0.000	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.820	-0.916	30.147	0.145	0.145	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.924	0.959	31.290	-0.123	-0.123	0.000	0.000	0.000	0.000
42	A	42	HIS	0	-0.001	0.018	25.633	0.004	0.004	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.876	0.954	28.220	-0.201	-0.201	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.026	0.031	22.898	0.002	0.002	0.000	0.000	0.000	0.000
45	A	45	PRO	0	-0.035	-0.024	21.661	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.034	0.002	20.810	-0.014	-0.014	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.043	0.026	20.230	-0.024	-0.024	0.000	0.000	0.000	0.000
48	A	48	ILE	0	-0.014	-0.018	19.506	0.054	0.054	0.000	0.000	0.000	0.000
49	A	49	SER	0	-0.019	-0.007	17.614	-0.014	-0.014	0.000	0.000	0.000	0.000
50	A	50	VAL	0	0.023	0.017	18.965	0.030	0.030	0.000	0.000	0.000	0.000
51	A	51	GLN	0	0.033	0.007	17.552	0.041	0.041	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.017	0.011	20.307	0.008	0.008	0.000	0.000	0.000	0.000
53	A	53	LEU	0	0.006	0.012	16.169	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.930	-0.981	20.528	0.100	0.100	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.046	0.032	23.730	0.007	0.007	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.797	0.874	27.257	-0.129	-0.129	0.000	0.000	0.000	0.000
57	A	57	ILE	0	0.007	0.009	25.809	-0.010	-0.010	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.005	0.005	29.327	0.003	0.003	0.000	0.000	0.000	0.000
59	A	59	PHE	0	0.020	0.000	25.539	0.006	0.006	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.873	-0.935	29.937	0.138	0.138	0.000	0.000	0.000	0.000
61	A	61	VAL	0	0.021	-0.005	30.688	0.010	0.010	0.000	0.000	0.000	0.000
62	A	62	GLY	0	-0.023	0.000	32.925	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.944	-0.972	36.295	0.139	0.139	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.953	-0.952	34.218	0.187	0.187	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.867	0.903	34.561	-0.135	-0.135	0.000	0.000	0.000	0.000
66	A	66	ILE	0	0.023	0.015	29.946	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.835	-0.911	31.437	0.151	0.151	0.000	0.000	0.000	0.000
68	A	68	MET	0	-0.062	-0.024	24.191	0.005	0.005	0.000	0.000	0.000	0.000
69	A	69	PRO	0	0.027	0.005	27.844	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.932	0.948	21.591	-0.195	-0.195	0.000	0.000	0.000	0.000
71	A	71	GLY	0	-0.026	-0.015	22.064	-0.009	-0.009	0.000	0.000	0.000	0.000
72	A	72	ALA	0	-0.025	0.005	22.867	0.028	0.028	0.000	0.000	0.000	0.000
73	A	73	LEU	0	0.001	-0.018	18.977	0.020	0.020	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.011	0.004	22.437	-0.022	-0.022	0.000	0.000	0.000	0.000
75	A	75	SER	0	0.002	0.000	21.041	0.035	0.035	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.012	-0.005	23.110	-0.040	-0.040	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.878	-0.942	23.475	0.413	0.413	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.049	-0.022	23.847	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	79	GLN	0	-0.025	-0.025	25.267	-0.040	-0.040	0.000	0.000	0.000	0.000
80	A	80	VAL	0	0.058	0.037	27.635	-0.021	-0.021	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.058	-0.036	28.460	0.011	0.011	0.000	0.000	0.000	0.000
82	A	82	HIS	0	-0.025	-0.024	25.765	0.008	0.008	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.800	0.877	30.155	-0.141	-0.141	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.004	0.011	24.812	0.009	0.009	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.791	-0.870	29.514	0.131	0.131	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.022	0.010	29.124	0.010	0.010	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.007	-0.001	30.785	-0.014	-0.014	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.822	-0.910	30.509	0.080	0.080	0.000	0.000	0.000	0.000
89	A	89	ASN	0	0.014	0.026	28.361	0.014	0.014	0.000	0.000	0.000	0.000
90	A	90	SER	0	0.020	-0.008	25.459	0.005	0.005	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.016	0.011	19.506	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	92	ILE	0	-0.030	-0.025	20.744	0.020	0.020	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.846	0.901	11.831	-1.086	-1.086	0.000	0.000	0.000	0.000
94	A	94	LEU	0	0.004	-0.010	17.171	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	95	SER	0	-0.032	-0.009	13.915	0.050	0.050	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.010	-0.004	15.517	-0.079	-0.079	0.000	0.000	0.000	0.000
97	A	97	SER	0	0.000	0.000	15.178	0.094	0.094	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.782	0.884	12.655	-0.764	-0.764	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.993	0.994	17.165	-0.372	-0.372	0.000	0.000	0.000	0.000

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