FMO DATABASE

FMODB ID: 431YN

Calculation Name: 3SUL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3SUL

Chain ID: A

ChEMBL ID:

UniProt ID: B2C3I1

Base Structure: X-ray

Registration Date: 2023-06-20

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	119
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-919499.647242
FMO2-HF: Nuclear repulsion	874402.185514
FMO2-HF: Total energy	-45097.461728
FMO2-MP2: Total energy	-45226.122381

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:15:VAL)

Summations of interaction energy for fragment #1(A:15:VAL)

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.
6.009	-1.349	0.06	8.889	-1.591	-0.003

Interaction energy analysis for fragmet #1(A:15:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.046 / q_NPA : -0.021

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	A	17	VAL	0	0.020	-0.002	2.599	7.577	-1.415	0.000	9.541	-0.550	-0.004
4	A	18	GLN	0	0.037	0.047	5.976	0.255	0.255	0.000	0.000	0.000	0.000
5	A	19	LEU	0	-0.029	-0.007	9.417	0.128	0.128	0.000	0.000	0.000	0.000
6	A	20	GLN	0	0.110	-0.008	11.619	-0.090	-0.090	0.000	0.000	0.000	0.000
7	A	21	TYR	0	-0.025	-0.039	15.347	0.039	0.039	0.000	0.000	0.000	0.000
8	A	22	ASP	-1	-0.845	-0.912	18.394	0.156	0.156	0.000	0.000	0.000	0.000
9	A	23	PRO	0	-0.006	-0.018	21.518	0.013	0.013	0.000	0.000	0.000	0.000
10	A	24	VAL	0	0.011	0.006	22.949	-0.007	-0.007	0.000	0.000	0.000	0.000
11	A	25	TYR	0	-0.017	-0.009	19.809	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	26	ASP	-1	-0.813	-0.892	22.710	0.276	0.276	0.000	0.000	0.000	0.000
13	A	27	ASN	0	-0.055	-0.019	24.814	-0.014	-0.014	0.000	0.000	0.000	0.000
14	A	28	ALA	0	0.029	-0.003	27.465	0.001	0.001	0.000	0.000	0.000	0.000
15	A	29	ASP	-1	-0.889	-0.949	28.930	0.106	0.106	0.000	0.000	0.000	0.000
16	A	30	GLN	0	-0.040	-0.010	26.447	-0.012	-0.012	0.000	0.000	0.000	0.000
17	A	31	SER	0	0.039	0.023	28.556	0.005	0.005	0.000	0.000	0.000	0.000
18	A	32	PHE	0	0.044	0.005	23.147	0.003	0.003	0.000	0.000	0.000	0.000
19	A	33	GLY	0	-0.043	-0.022	27.507	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	34	THR	0	-0.101	-0.060	27.733	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	35	VAL	0	0.024	0.032	23.074	0.002	0.002	0.000	0.000	0.000	0.000
22	A	36	ALA	0	-0.002	0.006	21.631	-0.012	-0.012	0.000	0.000	0.000	0.000
23	A	37	CYS	0	-0.116	0.015	16.953	0.041	0.041	0.000	0.000	0.000	0.000
24	A	38	SER	0	0.097	0.071	23.611	0.007	0.007	0.000	0.000	0.000	0.000
25	A	39	ASP	-1	-0.867	-0.943	27.325	0.051	0.051	0.000	0.000	0.000	0.000
26	A	40	GLY	0	0.017	0.003	27.788	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	41	PRO	0	-0.038	-0.018	27.364	0.009	0.009	0.000	0.000	0.000	0.000
28	A	42	ASN	0	-0.046	-0.039	22.454	0.012	0.012	0.000	0.000	0.000	0.000
29	A	43	GLY	0	0.009	0.031	23.447	0.017	0.017	0.000	0.000	0.000	0.000
30	A	44	MET	0	-0.036	-0.025	22.805	0.001	0.001	0.000	0.000	0.000	0.000
31	A	45	LEU	0	0.009	-0.004	25.721	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	46	THR	0	-0.071	-0.044	28.565	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	47	LYS	1	0.776	0.902	22.016	-0.112	-0.112	0.000	0.000	0.000	0.000
34	A	48	GLY	0	-0.002	0.002	28.238	0.005	0.005	0.000	0.000	0.000	0.000
35	A	49	TYR	0	-0.055	-0.026	25.682	0.007	0.007	0.000	0.000	0.000	0.000
36	A	50	SER	0	0.020	0.013	29.085	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	51	THR	0	0.028	0.003	29.106	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	52	PHE	0	0.045	0.031	24.045	0.007	0.007	0.000	0.000	0.000	0.000
39	A	53	GLY	0	0.023	0.006	25.519	0.014	0.014	0.000	0.000	0.000	0.000
40	A	54	SER	0	-0.140	-0.071	27.828	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	55	VAL	0	0.040	0.016	22.066	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	56	PRO	0	-0.068	-0.019	23.890	0.011	0.011	0.000	0.000	0.000	0.000
43	A	57	SER	0	-0.016	-0.037	18.577	0.023	0.023	0.000	0.000	0.000	0.000
44	A	58	TYR	0	-0.071	-0.044	17.296	-0.039	-0.039	0.000	0.000	0.000	0.000
45	A	59	VAL	0	0.008	0.003	18.615	0.019	0.019	0.000	0.000	0.000	0.000
46	A	60	GLY	0	0.071	0.017	16.445	0.012	0.012	0.000	0.000	0.000	0.000
47	A	61	ALA	0	-0.045	0.010	16.731	-0.028	-0.028	0.000	0.000	0.000	0.000
48	A	62	VAL	0	0.003	-0.019	10.851	0.095	0.095	0.000	0.000	0.000	0.000
49	A	63	ASP	-1	-0.812	-0.884	10.139	0.072	0.072	0.000	0.000	0.000	0.000
50	A	64	THR	0	-0.025	-0.024	10.410	-0.089	-0.089	0.000	0.000	0.000	0.000
51	A	65	ILE	0	-0.119	-0.038	12.989	-0.049	-0.049	0.000	0.000	0.000	0.000
52	A	66	THR	0	0.016	0.004	16.584	0.009	0.009	0.000	0.000	0.000	0.000
53	A	67	GLY	0	0.035	-0.001	18.656	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	68	TRP	0	-0.012	-0.017	21.907	0.004	0.004	0.000	0.000	0.000	0.000
55	A	69	ASN	0	-0.002	0.016	24.377	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	70	SER	0	0.085	0.048	17.814	-0.013	-0.013	0.000	0.000	0.000	0.000
57	A	71	GLU	-1	-0.851	-0.933	19.170	0.023	0.023	0.000	0.000	0.000	0.000
58	A	72	SER	0	-0.015	-0.003	14.829	0.010	0.010	0.000	0.000	0.000	0.000
59	A	74	GLY	0	-0.022	-0.036	19.200	-0.014	-0.014	0.000	0.000	0.000	0.000
60	A	75	THR	0	-0.091	-0.065	14.624	0.019	0.019	0.000	0.000	0.000	0.000
61	A	76	CYS	0	-0.048	0.000	14.993	0.082	0.082	0.000	0.000	0.000	0.000
62	A	77	TYR	0	0.043	0.035	9.082	-0.012	-0.012	0.000	0.000	0.000	0.000
63	A	78	GLN	0	0.007	0.002	9.268	-0.178	-0.178	0.000	0.000	0.000	0.000
64	A	79	ILE	0	-0.017	-0.025	8.279	0.320	0.320	0.000	0.000	0.000	0.000
65	A	80	THR	0	-0.013	-0.028	7.819	-0.328	-0.328	0.000	0.000	0.000	0.000
66	A	81	TRP	0	0.053	0.061	7.624	0.389	0.389	0.000	0.000	0.000	0.000
67	A	82	SER	0	0.016	-0.019	6.593	-0.069	-0.069	0.000	0.000	0.000	0.000
68	A	83	GLY	0	-0.023	0.007	9.209	-0.139	-0.139	0.000	0.000	0.000	0.000
69	A	84	THR	0	-0.078	-0.075	12.652	-0.058	-0.058	0.000	0.000	0.000	0.000
70	A	85	GLY	0	-0.032	-0.012	11.451	-0.065	-0.065	0.000	0.000	0.000	0.000
71	A	86	LYS	1	0.772	0.897	12.529	-0.444	-0.444	0.000	0.000	0.000	0.000
72	A	87	THR	0	0.019	-0.005	11.434	0.193	0.193	0.000	0.000	0.000	0.000
73	A	88	ILE	0	-0.036	0.004	12.580	-0.134	-0.134	0.000	0.000	0.000	0.000
74	A	89	HIS	0	0.015	-0.006	12.755	0.123	0.123	0.000	0.000	0.000	0.000
75	A	90	VAL	0	-0.005	-0.002	13.392	-0.059	-0.059	0.000	0.000	0.000	0.000
76	A	91	VAL	0	-0.009	-0.008	14.734	0.015	0.015	0.000	0.000	0.000	0.000
77	A	92	GLY	0	0.012	0.008	15.675	0.004	0.004	0.000	0.000	0.000	0.000
78	A	93	VAL	0	-0.025	-0.050	16.351	-0.048	-0.048	0.000	0.000	0.000	0.000
79	A	94	ASP	-1	-0.788	-0.917	18.310	0.098	0.098	0.000	0.000	0.000	0.000
80	A	95	VAL	0	0.005	0.002	17.503	0.026	0.026	0.000	0.000	0.000	0.000
81	A	96	ALA	0	-0.026	0.000	14.176	0.013	0.013	0.000	0.000	0.000	0.000
82	A	97	GLY	0	-0.028	-0.017	15.444	-0.032	-0.032	0.000	0.000	0.000	0.000
83	A	98	ASN	0	-0.061	-0.048	10.446	-0.021	-0.021	0.000	0.000	0.000	0.000
84	A	99	GLY	0	-0.015	0.001	9.271	0.059	0.059	0.000	0.000	0.000	0.000
85	A	100	PHE	0	0.025	-0.016	7.673	0.005	0.005	0.000	0.000	0.000	0.000
86	A	101	ASN	0	0.025	0.020	12.380	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	102	VAL	0	-0.003	-0.006	14.197	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	103	GLY	0	0.060	0.043	17.038	-0.037	-0.037	0.000	0.000	0.000	0.000
89	A	104	GLN	0	-0.013	-0.049	18.930	0.028	0.028	0.000	0.000	0.000	0.000
90	A	105	ARG	1	0.912	0.956	20.501	-0.220	-0.220	0.000	0.000	0.000	0.000
91	A	106	ALA	0	0.045	0.032	16.795	0.011	0.011	0.000	0.000	0.000	0.000
92	A	107	MET	0	-0.012	0.070	14.443	0.038	0.038	0.000	0.000	0.000	0.000
93	A	108	ASP	-1	-0.838	-0.922	16.718	0.301	0.301	0.000	0.000	0.000	0.000
94	A	109	ASP	-1	-0.916	-0.908	17.668	0.425	0.425	0.000	0.000	0.000	0.000
95	A	110	LEU	0	0.052	0.024	11.646	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	111	THR	0	-0.014	-0.001	14.342	0.002	0.002	0.000	0.000	0.000	0.000
97	A	112	ASN	0	-0.023	-0.017	16.446	-0.041	-0.041	0.000	0.000	0.000	0.000
98	A	113	GLY	0	-0.025	-0.002	19.809	-0.029	-0.029	0.000	0.000	0.000	0.000
99	A	114	GLN	0	-0.062	-0.035	18.115	-0.063	-0.063	0.000	0.000	0.000	0.000
100	A	115	ALA	0	0.042	0.021	18.208	0.008	0.008	0.000	0.000	0.000	0.000
101	A	116	VAL	0	0.002	-0.008	19.279	-0.010	-0.010	0.000	0.000	0.000	0.000
102	A	117	ALA	0	-0.053	-0.019	21.330	-0.013	-0.013	0.000	0.000	0.000	0.000
103	A	118	LEU	0	-0.012	-0.015	15.364	-0.014	-0.014	0.000	0.000	0.000	0.000
104	A	119	GLY	0	0.010	0.040	17.529	-0.013	-0.013	0.000	0.000	0.000	0.000
105	A	120	ASN	0	-0.017	-0.036	11.640	0.019	0.019	0.000	0.000	0.000	0.000
106	A	121	ILE	0	-0.063	-0.024	10.607	-0.030	-0.030	0.000	0.000	0.000	0.000
107	A	122	ASP	-1	-0.893	-0.945	6.481	0.191	0.191	0.000	0.000	0.000	0.000
108	A	123	VAL	0	-0.084	-0.055	6.511	-0.049	-0.049	0.000	0.000	0.000	0.000
109	A	124	THR	0	-0.030	-0.015	3.435	0.657	1.824	0.057	-0.469	-0.756	0.000
110	A	125	ALA	0	0.050	0.021	3.855	-2.907	-2.564	0.004	-0.179	-0.167	0.001
111	A	126	THR	0	-0.034	-0.011	4.670	-0.161	-0.037	-0.001	-0.004	-0.118	0.000
112	A	127	LEU	0	0.009	0.027	7.181	-0.036	-0.036	0.000	0.000	0.000	0.000
113	A	128	VAL	0	-0.029	-0.021	10.462	-0.072	-0.072	0.000	0.000	0.000	0.000
114	A	129	ASP	-1	-0.872	-0.945	13.205	0.133	0.133	0.000	0.000	0.000	0.000
115	A	130	LYS	1	0.985	0.992	16.957	-0.096	-0.096	0.000	0.000	0.000	0.000
116	A	131	SER	0	-0.028	-0.010	18.837	0.019	0.019	0.000	0.000	0.000	0.000
117	A	132	ALA	0	0.017	0.009	16.165	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	134	ARG	1	0.908	0.947	18.912	-0.225	-0.225	0.000	0.000	0.000	0.000
119	A	135	LEU	0	-0.002	0.006	19.690	-0.033	-0.033	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:15:VAL)