FMO DATABASE

FMODB ID: 525JZ

Calculation Name: 4J4G-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4J4G

Chain ID: A

ChEMBL ID:

UniProt ID: P81180

Base Structure: X-ray

Registration Date: 2023-06-22

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	99
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-509172.910922
FMO2-HF: Nuclear repulsion	469948.918906
FMO2-HF: Total energy	-39223.992016
FMO2-MP2: Total energy	-39335.976933

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:LEU)

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

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.
0.038	1.684	-0.014	-0.638	-0.994	0.002

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

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 : 0.000

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	LYS	1	0.945	0.957	3.556	0.096	1.742	-0.014	-0.638	-0.994	0.002
4	A	4	PHE	0	0.094	0.039	6.352	0.239	0.239	0.000	0.000	0.000	0.000
5	A	5	SER	0	-0.041	-0.017	9.055	0.077	0.077	0.000	0.000	0.000	0.000
6	A	6	GLN	0	-0.016	-0.010	8.297	-0.080	-0.080	0.000	0.000	0.000	0.000
7	A	7	THR	0	0.009	0.024	10.673	0.019	0.019	0.000	0.000	0.000	0.000
8	A	8	CYS	0	-0.084	-0.029	12.796	-0.022	-0.022	0.000	0.000	0.000	0.000
9	A	9	TYR	0	-0.019	-0.025	14.775	-0.034	-0.034	0.000	0.000	0.000	0.000
10	A	10	ASN	0	-0.022	-0.027	18.234	-0.007	-0.007	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.009	0.001	15.412	0.001	0.001	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.005	0.016	18.178	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	13	ILE	0	0.012	0.008	15.879	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	14	GLN	0	0.023	0.018	19.754	0.011	0.011	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.019	-0.009	22.073	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.024	-0.017	19.133	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	17	VAL	0	0.019	0.012	17.837	-0.019	-0.019	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.026	-0.001	12.641	0.005	0.005	0.000	0.000	0.000	0.000
19	A	19	THR	0	0.013	-0.017	16.633	0.006	0.006	0.000	0.000	0.000	0.000
20	A	20	SER	0	-0.007	-0.030	15.339	0.011	0.011	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.033	0.029	17.482	0.000	0.000	0.000	0.000	0.000	0.000
22	A	23	GLU	-1	-0.805	-0.894	14.831	0.427	0.427	0.000	0.000	0.000	0.000
23	A	24	ARG	1	0.897	0.941	14.722	-0.192	-0.192	0.000	0.000	0.000	0.000
24	A	25	THR	0	0.004	-0.007	14.097	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	26	ASN	0	-0.042	-0.035	16.133	0.018	0.018	0.000	0.000	0.000	0.000
26	A	27	GLY	0	0.049	0.037	18.965	-0.032	-0.032	0.000	0.000	0.000	0.000
27	A	28	GLY	0	-0.012	0.013	20.721	-0.018	-0.018	0.000	0.000	0.000	0.000
28	A	29	TYR	0	0.017	0.012	18.697	0.022	0.022	0.000	0.000	0.000	0.000
29	A	30	ASN	0	-0.024	-0.028	17.530	-0.028	-0.028	0.000	0.000	0.000	0.000
30	A	31	THR	0	-0.011	0.006	18.160	0.014	0.014	0.000	0.000	0.000	0.000
31	A	32	SER	0	-0.077	-0.022	16.010	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	33	SER	0	0.052	0.011	17.351	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	34	ILE	0	-0.013	-0.002	11.237	0.008	0.008	0.000	0.000	0.000	0.000
34	A	35	ASP	-1	-0.800	-0.892	15.475	-0.135	-0.135	0.000	0.000	0.000	0.000
35	A	36	LEU	0	0.004	-0.022	12.405	-0.026	-0.026	0.000	0.000	0.000	0.000
36	A	37	ASN	0	-0.001	0.008	14.947	-0.040	-0.040	0.000	0.000	0.000	0.000
37	A	38	SER	0	-0.058	-0.015	14.973	-0.013	-0.013	0.000	0.000	0.000	0.000
38	A	39	VAL	0	0.005	-0.006	10.174	-0.030	-0.030	0.000	0.000	0.000	0.000
39	A	40	ILE	0	-0.040	-0.013	11.034	-0.084	-0.084	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.864	-0.928	13.279	-0.277	-0.277	0.000	0.000	0.000	0.000
41	A	42	ASN	0	-0.007	-0.005	16.144	-0.025	-0.025	0.000	0.000	0.000	0.000
42	A	43	VAL	0	0.004	-0.011	17.338	0.008	0.008	0.000	0.000	0.000	0.000
43	A	44	ASP	-1	-0.937	-0.972	19.685	-0.157	-0.157	0.000	0.000	0.000	0.000
44	A	45	GLY	0	0.004	0.011	22.303	0.006	0.006	0.000	0.000	0.000	0.000
45	A	46	SER	0	-0.065	-0.026	17.953	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	47	LEU	0	-0.001	0.006	15.243	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.837	0.908	12.531	0.394	0.394	0.000	0.000	0.000	0.000
48	A	49	TRP	0	0.007	0.001	8.200	-0.014	-0.014	0.000	0.000	0.000	0.000
49	A	50	GLN	0	-0.020	0.002	10.183	0.013	0.013	0.000	0.000	0.000	0.000
50	A	51	GLY	0	0.010	-0.005	9.440	-0.095	-0.095	0.000	0.000	0.000	0.000
51	A	52	SER	0	-0.039	-0.015	10.616	0.079	0.079	0.000	0.000	0.000	0.000
52	A	53	ASN	0	0.060	0.023	11.243	-0.024	-0.024	0.000	0.000	0.000	0.000
53	A	54	PHE	0	0.039	0.035	13.121	0.016	0.016	0.000	0.000	0.000	0.000
54	A	55	ILE	0	0.013	-0.011	15.772	0.011	0.011	0.000	0.000	0.000	0.000
55	A	56	GLU	-1	-0.985	-0.980	10.452	-0.597	-0.597	0.000	0.000	0.000	0.000
56	A	57	THR	0	-0.069	-0.053	13.664	0.019	0.019	0.000	0.000	0.000	0.000
57	A	58	CYS	0	-0.044	-0.023	16.343	0.006	0.006	0.000	0.000	0.000	0.000
58	A	59	ARG	1	0.893	0.941	19.893	0.160	0.160	0.000	0.000	0.000	0.000
59	A	60	ASN	0	-0.033	-0.030	23.023	0.003	0.003	0.000	0.000	0.000	0.000
60	A	61	THR	0	0.007	0.015	23.731	0.004	0.004	0.000	0.000	0.000	0.000
61	A	62	GLN	0	-0.021	-0.015	26.779	0.006	0.006	0.000	0.000	0.000	0.000
62	A	63	LEU	0	-0.002	0.011	29.899	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	64	ALA	0	-0.013	-0.005	32.132	0.006	0.006	0.000	0.000	0.000	0.000
64	A	65	GLY	0	0.007	-0.007	34.679	0.000	0.000	0.000	0.000	0.000	0.000
65	A	66	SER	0	-0.029	-0.037	36.572	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	67	SER	0	-0.042	-0.029	33.228	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	68	GLU	-1	-0.882	-0.911	31.390	-0.112	-0.112	0.000	0.000	0.000	0.000
68	A	69	LEU	0	-0.024	0.007	24.114	0.001	0.001	0.000	0.000	0.000	0.000
69	A	70	ALA	0	0.022	0.014	28.269	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	71	ALA	0	0.007	-0.019	24.142	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	72	GLU	-1	-0.865	-0.903	24.806	-0.134	-0.134	0.000	0.000	0.000	0.000
72	A	74	LYS	1	0.965	0.986	15.584	0.325	0.325	0.000	0.000	0.000	0.000
73	A	75	THR	0	0.016	0.012	18.039	-0.020	-0.020	0.000	0.000	0.000	0.000
74	A	76	ARG	1	0.961	0.961	14.768	0.278	0.278	0.000	0.000	0.000	0.000
75	A	77	ALA	0	0.021	0.021	13.830	0.024	0.024	0.000	0.000	0.000	0.000
76	A	78	GLN	0	0.001	0.004	15.654	0.004	0.004	0.000	0.000	0.000	0.000
77	A	79	GLN	0	-0.005	-0.004	15.547	-0.026	-0.026	0.000	0.000	0.000	0.000
78	A	80	PHE	0	0.002	0.004	18.370	0.016	0.016	0.000	0.000	0.000	0.000
79	A	81	VAL	0	0.000	-0.003	19.650	-0.016	-0.016	0.000	0.000	0.000	0.000
80	A	82	SER	0	-0.004	-0.006	21.586	0.011	0.011	0.000	0.000	0.000	0.000
81	A	83	THR	0	-0.005	-0.002	24.202	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	84	LYS	1	0.954	0.970	27.004	0.070	0.070	0.000	0.000	0.000	0.000
83	A	85	ILE	0	0.041	0.019	30.516	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	86	ASN	0	0.004	0.013	33.698	0.005	0.005	0.000	0.000	0.000	0.000
85	A	87	LEU	0	0.030	-0.002	36.900	0.000	0.000	0.000	0.000	0.000	0.000
86	A	88	ASP	-1	-0.841	-0.928	39.766	-0.036	-0.036	0.000	0.000	0.000	0.000
87	A	89	ASP	-1	-0.986	-0.972	37.858	-0.056	-0.056	0.000	0.000	0.000	0.000
88	A	90	HIS	1	0.819	0.881	40.241	0.052	0.052	0.000	0.000	0.000	0.000
89	A	91	ILE	0	-0.050	-0.005	42.234	0.001	0.001	0.000	0.000	0.000	0.000
90	A	92	ALA	0	0.079	0.059	44.962	0.001	0.001	0.000	0.000	0.000	0.000
91	A	93	ASN	0	0.003	-0.005	48.502	0.000	0.000	0.000	0.000	0.000	0.000
92	A	94	ILE	0	-0.032	-0.033	51.215	0.001	0.001	0.000	0.000	0.000	0.000
93	A	95	ASP	-1	-0.955	-0.987	54.149	-0.021	-0.021	0.000	0.000	0.000	0.000
94	A	96	GLY	0	0.027	0.023	55.053	0.001	0.001	0.000	0.000	0.000	0.000
95	A	97	THR	0	-0.044	-0.016	52.500	0.000	0.000	0.000	0.000	0.000	0.000
96	A	98	LEU	0	-0.017	0.002	46.332	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	99	LYS	1	0.935	0.962	48.956	0.033	0.033	0.000	0.000	0.000	0.000
98	A	100	TYR	0	-0.002	0.005	41.879	0.000	0.000	0.000	0.000	0.000	0.000
99	A	101	GLU	-1	-0.950	-0.971	45.559	-0.036	-0.036	0.000	0.000	0.000	0.000

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