FMO DATABASE

FMODB ID: 5315Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-918275.821658
FMO2-HF: Nuclear repulsion	873177.566031
FMO2-HF: Total energy	-45098.255627
FMO2-MP2: Total energy	-45226.783402

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.
5.853	-0.853	0.309	8.542	-2.144	-0.007

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 : -0.064 / q_NPA : -0.031

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	0.033	0.001	2.583	8.156	-0.846	-0.006	9.503	-0.495	-0.004
4	A	18	GLN	0	-0.010	0.016	5.940	0.072	0.072	0.000	0.000	0.000	0.000
5	A	19	LEU	0	-0.031	-0.011	9.385	0.124	0.124	0.000	0.000	0.000	0.000
6	A	20	GLN	0	0.076	0.025	11.582	-0.098	-0.098	0.000	0.000	0.000	0.000
7	A	21	TYR	0	-0.035	-0.050	15.312	0.034	0.034	0.000	0.000	0.000	0.000
8	A	22	ASP	-1	-0.841	-0.924	18.356	0.144	0.144	0.000	0.000	0.000	0.000
9	A	23	PRO	0	0.002	-0.007	21.476	0.011	0.011	0.000	0.000	0.000	0.000
10	A	24	VAL	0	0.014	0.022	22.862	-0.008	-0.008	0.000	0.000	0.000	0.000
11	A	25	TYR	0	-0.029	-0.021	19.834	0.001	0.001	0.000	0.000	0.000	0.000
12	A	26	ASP	-1	-0.819	-0.897	22.710	0.235	0.235	0.000	0.000	0.000	0.000
13	A	27	ASN	0	-0.060	-0.022	24.814	-0.014	-0.014	0.000	0.000	0.000	0.000
14	A	28	ALA	0	0.027	0.002	27.465	0.002	0.002	0.000	0.000	0.000	0.000
15	A	29	ASP	-1	-0.892	-0.954	28.930	0.095	0.095	0.000	0.000	0.000	0.000
16	A	30	GLN	0	-0.030	0.002	26.505	-0.011	-0.011	0.000	0.000	0.000	0.000
17	A	31	SER	0	0.036	0.009	28.556	0.004	0.004	0.000	0.000	0.000	0.000
18	A	32	PHE	0	0.051	0.005	23.179	0.004	0.004	0.000	0.000	0.000	0.000
19	A	33	GLY	0	-0.035	-0.020	27.639	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	34	THR	0	-0.106	-0.051	28.041	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	35	VAL	0	0.013	0.023	23.270	0.003	0.003	0.000	0.000	0.000	0.000
22	A	36	ALA	0	-0.005	0.002	21.797	-0.012	-0.012	0.000	0.000	0.000	0.000
23	A	37	CYS	0	-0.103	0.002	17.043	0.035	0.035	0.000	0.000	0.000	0.000
24	A	38	SER	0	0.086	0.068	23.733	0.005	0.005	0.000	0.000	0.000	0.000
25	A	39	ASP	-1	-0.860	-0.944	27.447	0.052	0.052	0.000	0.000	0.000	0.000
26	A	40	GLY	0	0.040	0.026	27.895	0.001	0.001	0.000	0.000	0.000	0.000
27	A	41	PRO	0	-0.032	-0.007	27.317	0.007	0.007	0.000	0.000	0.000	0.000
28	A	42	ASN	0	-0.059	-0.055	22.529	0.009	0.009	0.000	0.000	0.000	0.000
29	A	43	GLY	0	0.016	0.031	23.534	0.016	0.016	0.000	0.000	0.000	0.000
30	A	44	MET	0	-0.033	-0.018	22.564	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	45	LEU	0	0.008	-0.003	25.816	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	46	THR	0	-0.079	-0.054	28.692	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	47	LYS	1	0.772	0.908	22.149	-0.105	-0.105	0.000	0.000	0.000	0.000
34	A	48	GLY	0	0.001	0.005	28.306	0.003	0.003	0.000	0.000	0.000	0.000
35	A	49	TYR	0	-0.056	-0.031	25.702	0.004	0.004	0.000	0.000	0.000	0.000
36	A	50	SER	0	0.028	0.018	29.072	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	51	THR	0	0.005	-0.008	29.096	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	52	PHE	0	0.040	0.031	24.027	0.006	0.006	0.000	0.000	0.000	0.000
39	A	53	GLY	0	0.032	0.010	25.488	0.011	0.011	0.000	0.000	0.000	0.000
40	A	54	SER	0	-0.134	-0.067	27.780	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	55	VAL	0	0.029	0.018	21.917	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	56	PRO	0	-0.062	-0.014	23.717	0.008	0.008	0.000	0.000	0.000	0.000
43	A	57	SER	0	-0.027	-0.049	18.418	0.016	0.016	0.000	0.000	0.000	0.000
44	A	58	TYR	0	-0.053	-0.029	17.343	-0.028	-0.028	0.000	0.000	0.000	0.000
45	A	59	VAL	0	0.011	0.008	18.512	0.016	0.016	0.000	0.000	0.000	0.000
46	A	60	GLY	0	0.075	0.018	16.445	0.009	0.009	0.000	0.000	0.000	0.000
47	A	61	ALA	0	-0.044	0.011	16.788	-0.023	-0.023	0.000	0.000	0.000	0.000
48	A	62	VAL	0	0.005	-0.015	10.982	0.080	0.080	0.000	0.000	0.000	0.000
49	A	63	ASP	-1	-0.795	-0.880	10.220	0.251	0.251	0.000	0.000	0.000	0.000
50	A	64	THR	0	-0.029	-0.028	10.517	-0.084	-0.084	0.000	0.000	0.000	0.000
51	A	65	ILE	0	-0.075	-0.013	13.119	-0.056	-0.056	0.000	0.000	0.000	0.000
52	A	66	THR	0	0.013	-0.007	16.630	0.007	0.007	0.000	0.000	0.000	0.000
53	A	67	GLY	0	0.031	0.001	18.801	-0.009	-0.009	0.000	0.000	0.000	0.000
54	A	68	TRP	0	-0.034	-0.031	22.037	0.005	0.005	0.000	0.000	0.000	0.000
55	A	69	ASN	0	-0.011	0.007	24.521	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	70	SER	0	0.071	0.047	18.586	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	71	GLU	-1	-0.826	-0.915	19.167	0.035	0.035	0.000	0.000	0.000	0.000
58	A	72	SER	0	-0.048	-0.022	15.185	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	74	GLY	0	-0.009	-0.025	19.305	-0.016	-0.016	0.000	0.000	0.000	0.000
60	A	75	THR	0	-0.103	-0.053	14.758	0.015	0.015	0.000	0.000	0.000	0.000
61	A	76	CYS	0	-0.042	0.010	14.899	0.067	0.067	0.000	0.000	0.000	0.000
62	A	77	TYR	0	0.035	0.012	9.265	0.009	0.009	0.000	0.000	0.000	0.000
63	A	78	GLN	0	0.019	0.011	9.640	-0.120	-0.120	0.000	0.000	0.000	0.000
64	A	79	ILE	0	-0.027	-0.029	8.086	0.237	0.237	0.000	0.000	0.000	0.000
65	A	80	THR	0	-0.008	-0.029	7.592	-0.271	-0.271	0.000	0.000	0.000	0.000
66	A	81	TRP	0	0.065	0.063	7.600	0.299	0.299	0.000	0.000	0.000	0.000
67	A	82	SER	0	0.003	-0.020	6.336	-0.060	-0.060	0.000	0.000	0.000	0.000
68	A	83	GLY	0	-0.013	0.014	9.044	-0.106	-0.106	0.000	0.000	0.000	0.000
69	A	84	THR	0	-0.057	-0.061	12.559	-0.048	-0.048	0.000	0.000	0.000	0.000
70	A	85	GLY	0	-0.038	-0.014	11.082	-0.050	-0.050	0.000	0.000	0.000	0.000
71	A	86	LYS	1	0.778	0.897	12.160	-0.349	-0.349	0.000	0.000	0.000	0.000
72	A	87	THR	0	0.005	-0.009	11.169	0.140	0.140	0.000	0.000	0.000	0.000
73	A	88	ILE	0	-0.041	0.001	12.385	-0.102	-0.102	0.000	0.000	0.000	0.000
74	A	89	HIS	0	0.007	-0.009	12.575	0.097	0.097	0.000	0.000	0.000	0.000
75	A	90	VAL	0	0.000	-0.001	13.335	-0.044	-0.044	0.000	0.000	0.000	0.000
76	A	91	VAL	0	-0.016	-0.011	14.607	0.015	0.015	0.000	0.000	0.000	0.000
77	A	92	GLY	0	0.015	0.007	15.789	0.005	0.005	0.000	0.000	0.000	0.000
78	A	93	VAL	0	-0.031	-0.051	16.449	-0.045	-0.045	0.000	0.000	0.000	0.000
79	A	94	ASP	-1	-0.766	-0.916	18.453	0.108	0.108	0.000	0.000	0.000	0.000
80	A	95	VAL	0	0.010	0.014	17.655	0.028	0.028	0.000	0.000	0.000	0.000
81	A	96	ALA	0	-0.027	0.004	14.313	0.005	0.005	0.000	0.000	0.000	0.000
82	A	97	GLY	0	-0.022	-0.018	15.622	-0.024	-0.024	0.000	0.000	0.000	0.000
83	A	98	ASN	0	-0.065	-0.049	10.358	-0.050	-0.050	0.000	0.000	0.000	0.000
84	A	99	GLY	0	-0.025	0.003	9.396	0.040	0.040	0.000	0.000	0.000	0.000
85	A	100	PHE	0	0.022	-0.017	7.773	-0.028	-0.028	0.000	0.000	0.000	0.000
86	A	101	ASN	0	0.001	0.021	12.380	-0.011	-0.011	0.000	0.000	0.000	0.000
87	A	102	VAL	0	0.000	-0.009	14.225	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	103	GLY	0	0.061	0.046	17.038	-0.032	-0.032	0.000	0.000	0.000	0.000
89	A	104	GLN	0	0.000	-0.040	18.890	0.024	0.024	0.000	0.000	0.000	0.000
90	A	105	ARG	1	0.902	0.951	20.467	-0.184	-0.184	0.000	0.000	0.000	0.000
91	A	106	ALA	0	0.041	0.027	16.862	0.007	0.007	0.000	0.000	0.000	0.000
92	A	107	MET	0	0.003	0.046	14.737	0.031	0.031	0.000	0.000	0.000	0.000
93	A	108	ASP	-1	-0.821	-0.901	16.684	0.244	0.244	0.000	0.000	0.000	0.000
94	A	109	ASP	-1	-0.867	-0.893	17.715	0.319	0.319	0.000	0.000	0.000	0.000
95	A	110	LEU	0	0.021	0.016	11.630	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	111	THR	0	-0.017	-0.017	14.552	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	112	ASN	0	-0.046	-0.025	16.427	-0.033	-0.033	0.000	0.000	0.000	0.000
98	A	113	GLY	0	-0.027	-0.002	19.792	-0.025	-0.025	0.000	0.000	0.000	0.000
99	A	114	GLN	0	-0.065	-0.046	18.366	-0.041	-0.041	0.000	0.000	0.000	0.000
100	A	115	ALA	0	0.057	0.017	18.191	0.009	0.009	0.000	0.000	0.000	0.000
101	A	116	VAL	0	-0.015	-0.020	19.253	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	117	ALA	0	-0.058	-0.022	21.279	-0.010	-0.010	0.000	0.000	0.000	0.000
103	A	118	LEU	0	-0.015	-0.015	15.460	-0.012	-0.012	0.000	0.000	0.000	0.000
104	A	119	GLY	0	0.020	0.043	17.513	-0.009	-0.009	0.000	0.000	0.000	0.000
105	A	120	ASN	0	-0.033	-0.049	11.913	0.040	0.040	0.000	0.000	0.000	0.000
106	A	121	ILE	0	-0.047	-0.015	11.129	-0.035	-0.035	0.000	0.000	0.000	0.000
107	A	122	ASP	-1	-0.846	-0.917	6.594	0.281	0.281	0.000	0.000	0.000	0.000
108	A	123	VAL	0	-0.083	-0.054	6.482	-0.094	-0.094	0.000	0.000	0.000	0.000
109	A	124	THR	0	-0.003	-0.007	2.958	-0.454	1.369	0.312	-0.791	-1.344	-0.004
110	A	125	ALA	0	0.037	0.019	3.677	-2.428	-2.088	0.004	-0.165	-0.179	0.001
111	A	126	THR	0	-0.042	-0.018	4.586	-0.167	-0.034	-0.001	-0.005	-0.126	0.000
112	A	127	LEU	0	0.012	0.029	7.118	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	128	VAL	0	-0.020	-0.014	10.429	-0.081	-0.081	0.000	0.000	0.000	0.000
114	A	129	ASP	-1	-0.874	-0.944	13.161	0.105	0.105	0.000	0.000	0.000	0.000
115	A	130	LYS	1	0.965	0.967	16.897	-0.084	-0.084	0.000	0.000	0.000	0.000
116	A	131	SER	0	-0.038	-0.016	18.769	0.015	0.015	0.000	0.000	0.000	0.000
117	A	132	ALA	0	0.016	0.009	16.028	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	134	ARG	1	0.912	0.947	18.786	-0.183	-0.183	0.000	0.000	0.000	0.000
119	A	135	LEU	0	0.016	0.033	19.819	-0.035	-0.035	0.000	0.000	0.000	0.000

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