FMO DATABASE

FMODB ID: 39GJL

Calculation Name: 1SJV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1SJV

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-06-26

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	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	106
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-718412.49294
FMO2-HF: Nuclear repulsion	676621.929095
FMO2-HF: Total energy	-41790.563845
FMO2-MP2: Total energy	-41911.317001

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:8:GLY)

Summations of interaction energy for fragment #1(A:8:GLY)

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.
-0.452	1.624	-0.014	-1.237	-0.825	0.004

Interaction energy analysis for fragmet #1(A:8:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.034 / q_NPA : 0.015

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	10	GLY	0	-0.013	-0.005	3.854	-0.127	1.949	-0.014	-1.237	-0.825	0.004
4	A	11	LEU	0	-0.028	-0.010	7.181	-0.095	-0.095	0.000	0.000	0.000	0.000
5	A	12	VAL	0	0.002	0.010	10.991	0.086	0.086	0.000	0.000	0.000	0.000
6	A	13	GLN	0	-0.061	-0.040	13.989	-0.002	-0.002	0.000	0.000	0.000	0.000
7	A	14	ALA	0	-0.013	-0.014	17.747	-0.013	-0.013	0.000	0.000	0.000	0.000
8	A	15	GLY	0	0.007	-0.002	19.740	0.044	0.044	0.000	0.000	0.000	0.000
9	A	16	GLU	-1	-0.845	-0.903	16.772	-0.363	-0.363	0.000	0.000	0.000	0.000
10	A	17	SER	0	-0.022	-0.038	16.694	-0.025	-0.025	0.000	0.000	0.000	0.000
11	A	18	LEU	0	-0.030	-0.006	8.923	-0.015	-0.015	0.000	0.000	0.000	0.000
12	A	19	LYS	1	0.854	0.922	12.944	0.227	0.227	0.000	0.000	0.000	0.000
13	A	20	LEU	0	0.008	0.024	7.418	-0.033	-0.033	0.000	0.000	0.000	0.000
14	A	21	SER	0	-0.005	-0.021	8.814	0.172	0.172	0.000	0.000	0.000	0.000
15	A	22	CYS	0	-0.030	-0.006	8.417	0.100	0.100	0.000	0.000	0.000	0.000
16	A	23	ALA	0	0.035	0.019	10.275	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	24	ALA	0	0.017	0.005	12.823	0.036	0.036	0.000	0.000	0.000	0.000
18	A	24	SER	0	0.031	0.024	13.697	-0.060	-0.060	0.000	0.000	0.000	0.000
19	A	24	GLY	0	0.034	0.017	15.403	-0.044	-0.044	0.000	0.000	0.000	0.000
20	A	24	ASN	0	-0.008	0.011	19.170	0.021	0.021	0.000	0.000	0.000	0.000
21	A	24	THR	0	0.014	-0.018	21.300	0.012	0.012	0.000	0.000	0.000	0.000
22	A	25	PHE	0	-0.004	0.020	19.925	-0.016	-0.016	0.000	0.000	0.000	0.000
23	A	26	SER	0	0.013	0.004	23.299	0.005	0.005	0.000	0.000	0.000	0.000
24	A	27	GLY	0	0.036	0.019	21.754	-0.009	-0.009	0.000	0.000	0.000	0.000
25	A	28	GLY	0	0.032	0.016	22.564	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	29	PHE	0	-0.005	-0.003	19.674	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	30	MET	0	0.025	0.024	16.222	0.010	0.010	0.000	0.000	0.000	0.000
28	A	31	GLY	0	0.016	0.001	16.630	0.009	0.009	0.000	0.000	0.000	0.000
29	A	32	TRP	0	-0.003	0.013	8.424	-0.019	-0.019	0.000	0.000	0.000	0.000
30	A	33	TYR	0	0.006	0.006	13.108	0.086	0.086	0.000	0.000	0.000	0.000
31	A	34	ARG	1	0.808	0.892	12.235	0.461	0.461	0.000	0.000	0.000	0.000
32	A	35	GLN	0	0.008	-0.005	12.294	0.162	0.162	0.000	0.000	0.000	0.000
33	A	36	ALA	0	0.071	0.045	12.347	-0.185	-0.185	0.000	0.000	0.000	0.000
34	A	37	PRO	0	0.026	-0.006	13.257	0.083	0.083	0.000	0.000	0.000	0.000
35	A	38	GLY	0	0.004	0.014	15.907	0.033	0.033	0.000	0.000	0.000	0.000
36	A	39	LYS	1	0.868	0.955	17.674	0.592	0.592	0.000	0.000	0.000	0.000
37	A	40	GLN	0	0.052	0.021	18.082	-0.052	-0.052	0.000	0.000	0.000	0.000
38	A	41	ARG	1	0.840	0.922	15.640	0.377	0.377	0.000	0.000	0.000	0.000
39	A	42	GLU	-1	-0.771	-0.863	16.865	-0.492	-0.492	0.000	0.000	0.000	0.000
40	A	43	LEU	0	-0.019	-0.017	16.748	-0.058	-0.058	0.000	0.000	0.000	0.000
41	A	44	VAL	0	-0.012	0.001	14.630	0.008	0.008	0.000	0.000	0.000	0.000
42	A	45	ALA	0	0.024	0.006	17.482	0.042	0.042	0.000	0.000	0.000	0.000
43	A	46	THR	0	-0.031	-0.019	18.125	-0.013	-0.013	0.000	0.000	0.000	0.000
44	A	47	ILE	0	0.000	0.002	19.223	0.013	0.013	0.000	0.000	0.000	0.000
45	A	48	ASN	0	0.020	0.015	21.651	0.023	0.023	0.000	0.000	0.000	0.000
46	A	49	SER	0	0.036	0.005	24.337	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	50	ARG	1	0.894	0.950	25.708	0.083	0.083	0.000	0.000	0.000	0.000
48	A	51	GLY	0	0.022	0.019	24.743	0.003	0.003	0.000	0.000	0.000	0.000
49	A	52	ILE	0	-0.028	-0.016	25.505	-0.011	-0.011	0.000	0.000	0.000	0.000
50	A	53	THR	0	-0.002	0.002	22.651	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	54	ASN	0	-0.025	-0.020	23.118	0.015	0.015	0.000	0.000	0.000	0.000
52	A	55	TYR	0	0.049	0.016	20.088	-0.027	-0.027	0.000	0.000	0.000	0.000
53	A	56	ALA	0	0.019	0.030	20.819	0.024	0.024	0.000	0.000	0.000	0.000
54	A	57	ASP	-1	-0.819	-0.919	22.730	-0.238	-0.238	0.000	0.000	0.000	0.000
55	A	58	PHE	0	0.044	0.016	18.021	0.014	0.014	0.000	0.000	0.000	0.000
56	A	59	VAL	0	-0.033	-0.007	19.556	-0.016	-0.016	0.000	0.000	0.000	0.000
57	A	60	LYS	1	0.839	0.905	22.012	0.243	0.243	0.000	0.000	0.000	0.000
58	A	61	GLY	0	0.005	0.012	24.396	0.015	0.015	0.000	0.000	0.000	0.000
59	A	62	ARG	1	0.795	0.891	19.670	0.440	0.440	0.000	0.000	0.000	0.000
60	A	63	PHE	0	-0.018	-0.012	17.245	-0.019	-0.019	0.000	0.000	0.000	0.000
61	A	64	THR	0	-0.037	-0.025	18.462	0.046	0.046	0.000	0.000	0.000	0.000
62	A	65	ILE	0	-0.038	0.002	16.617	-0.020	-0.020	0.000	0.000	0.000	0.000
63	A	66	SER	0	-0.016	-0.014	17.644	0.046	0.046	0.000	0.000	0.000	0.000
64	A	67	ARG	1	0.804	0.879	17.726	0.063	0.063	0.000	0.000	0.000	0.000
65	A	68	ASP	-1	-0.805	-0.881	18.686	0.047	0.047	0.000	0.000	0.000	0.000
66	A	69	ASN	0	0.013	-0.023	19.759	0.012	0.012	0.000	0.000	0.000	0.000
67	A	70	ALA	0	0.013	0.022	22.071	0.011	0.011	0.000	0.000	0.000	0.000
68	A	71	LYS	1	0.892	0.938	17.582	-0.070	-0.070	0.000	0.000	0.000	0.000
69	A	72	LYN	0	-0.050	-0.002	17.356	0.024	0.024	0.000	0.000	0.000	0.000
70	A	73	THR	0	-0.017	0.016	13.736	0.000	0.000	0.000	0.000	0.000	0.000
71	A	74	VAL	0	0.013	0.000	12.948	-0.015	-0.015	0.000	0.000	0.000	0.000
72	A	75	TYR	0	-0.024	-0.047	13.209	0.002	0.002	0.000	0.000	0.000	0.000
73	A	76	LEU	0	-0.016	-0.014	12.879	0.035	0.035	0.000	0.000	0.000	0.000
74	A	77	GLU	-1	-0.812	-0.892	13.591	-0.437	-0.437	0.000	0.000	0.000	0.000
75	A	78	MET	0	-0.022	-0.010	11.780	0.025	0.025	0.000	0.000	0.000	0.000
76	A	79	ASN	0	0.060	0.037	16.312	-0.024	-0.024	0.000	0.000	0.000	0.000
77	A	80	SER	0	-0.006	0.000	19.096	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	81	LEU	0	0.009	0.022	13.779	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	82	GLU	-1	-0.890	-0.953	17.980	-0.312	-0.312	0.000	0.000	0.000	0.000
80	A	83	PRO	0	0.021	-0.004	18.016	-0.065	-0.065	0.000	0.000	0.000	0.000
81	A	84	GLU	-1	-0.894	-0.924	18.055	-0.506	-0.506	0.000	0.000	0.000	0.000
82	A	85	ASP	-1	-0.763	-0.853	15.697	-0.580	-0.580	0.000	0.000	0.000	0.000
83	A	86	THR	0	-0.032	-0.025	13.173	-0.166	-0.166	0.000	0.000	0.000	0.000
84	A	87	ALA	0	-0.037	-0.020	12.298	0.103	0.103	0.000	0.000	0.000	0.000
85	A	88	VAL	0	-0.001	0.006	6.715	-0.305	-0.305	0.000	0.000	0.000	0.000
86	A	89	TYR	0	0.000	-0.025	8.366	0.457	0.457	0.000	0.000	0.000	0.000
87	A	90	TYR	0	-0.031	-0.019	7.466	-0.321	-0.321	0.000	0.000	0.000	0.000
88	A	92	TYR	0	-0.003	-0.026	11.479	0.020	0.020	0.000	0.000	0.000	0.000
89	A	93	THR	0	-0.031	-0.036	14.624	0.025	0.025	0.000	0.000	0.000	0.000
90	A	94	HIS	0	0.023	0.031	17.801	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	95	TYR	0	-0.043	-0.046	18.797	0.000	0.000	0.000	0.000	0.000	0.000
92	A	96	PHE	0	0.019	0.003	23.997	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	97	ARG	1	0.893	0.939	27.533	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	98	SER	0	0.021	0.019	31.178	0.000	0.000	0.000	0.000	0.000	0.000
95	A	99	TYR	0	0.031	0.012	33.187	0.002	0.002	0.000	0.000	0.000	0.000
96	A	100	TRP	0	-0.002	0.005	37.474	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	101	GLY	0	0.029	0.023	41.179	0.002	0.002	0.000	0.000	0.000	0.000
98	A	102	GLN	0	0.012	-0.005	44.308	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	103	GLY	0	0.004	0.012	47.606	0.000	0.000	0.000	0.000	0.000	0.000
100	A	104	THR	0	0.000	-0.007	49.442	0.002	0.002	0.000	0.000	0.000	0.000
101	A	105	GLN	0	-0.010	-0.008	52.759	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	106	VAL	0	0.001	-0.004	54.286	0.001	0.001	0.000	0.000	0.000	0.000
103	A	107	THR	0	0.004	0.003	57.028	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	108	VAL	0	0.025	0.017	59.405	0.001	0.001	0.000	0.000	0.000	0.000
105	A	109	SER	0	0.010	0.013	62.188	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	110	SER	0	-0.033	-0.010	65.744	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:GLY)