FMO DATABASE

FMODB ID: YY512

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

Total energy (hartree)

FMO2-HF: Electronic energy	-911295.003291
FMO2-HF: Nuclear repulsion	866196.12338
FMO2-HF: Total energy	-45098.879911
FMO2-MP2: Total energy	-45227.211999

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.
-6.302	-17.243	15.208	0.49	-4.758	0.011

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 : -0.023 / 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

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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	-0.022	0.007	2.747	3.778	-2.129	0.385	6.047	-0.525	-0.001
4	A	18	GLN	0	0.018	0.006	6.389	0.402	0.402	0.000	0.000	0.000	0.000
5	A	19	LEU	0	-0.029	-0.009	9.732	0.107	0.107	0.000	0.000	0.000	0.000
6	A	20	GLN	0	0.049	0.027	11.956	-0.084	-0.084	0.000	0.000	0.000	0.000
7	A	21	TYR	0	-0.057	-0.060	15.636	0.039	0.039	0.000	0.000	0.000	0.000
8	A	22	ASP	-1	-0.831	-0.923	18.609	0.214	0.214	0.000	0.000	0.000	0.000
9	A	23	PRO	0	-0.003	-0.004	21.718	0.012	0.012	0.000	0.000	0.000	0.000
10	A	24	VAL	0	-0.015	0.004	23.123	-0.013	-0.013	0.000	0.000	0.000	0.000
11	A	25	TYR	0	-0.044	-0.050	20.315	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	26	ASP	-1	-0.836	-0.911	22.726	0.368	0.368	0.000	0.000	0.000	0.000
13	A	27	ASN	0	-0.067	-0.030	24.726	-0.019	-0.019	0.000	0.000	0.000	0.000
14	A	28	ALA	0	0.032	0.013	27.873	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	29	ASP	-1	-0.898	-0.948	29.067	0.137	0.137	0.000	0.000	0.000	0.000
16	A	30	GLN	0	-0.009	-0.003	26.540	-0.015	-0.015	0.000	0.000	0.000	0.000
17	A	31	SER	0	0.012	0.003	28.492	0.004	0.004	0.000	0.000	0.000	0.000
18	A	32	PHE	0	0.058	0.013	23.107	0.005	0.005	0.000	0.000	0.000	0.000
19	A	33	GLY	0	-0.039	-0.016	27.554	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	34	THR	0	-0.101	-0.053	28.202	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	35	VAL	0	0.015	0.027	23.213	0.005	0.005	0.000	0.000	0.000	0.000
22	A	36	ALA	0	0.011	0.005	21.828	-0.015	-0.015	0.000	0.000	0.000	0.000
23	A	37	CYS	0	-0.104	0.005	17.175	0.039	0.039	0.000	0.000	0.000	0.000
24	A	38	SER	0	0.073	0.032	23.754	0.007	0.007	0.000	0.000	0.000	0.000
25	A	39	ASP	-1	-0.865	-0.923	27.532	0.062	0.062	0.000	0.000	0.000	0.000
26	A	40	GLY	0	0.063	0.036	27.792	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	41	PRO	0	-0.052	-0.029	27.681	0.009	0.009	0.000	0.000	0.000	0.000
28	A	42	ASN	0	-0.025	-0.033	23.116	0.015	0.015	0.000	0.000	0.000	0.000
29	A	43	GLY	0	0.014	0.034	23.965	0.017	0.017	0.000	0.000	0.000	0.000
30	A	44	MET	0	-0.019	-0.015	22.800	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	45	LEU	0	-0.017	-0.001	25.952	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	46	THR	0	-0.070	-0.054	28.850	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	47	LYS	1	0.763	0.904	22.168	-0.104	-0.104	0.000	0.000	0.000	0.000
34	A	48	GLY	0	-0.019	0.004	28.009	0.005	0.005	0.000	0.000	0.000	0.000
35	A	49	TYR	0	-0.041	-0.023	26.012	0.006	0.006	0.000	0.000	0.000	0.000
36	A	50	SER	0	0.017	0.011	29.095	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	51	THR	0	0.012	-0.004	29.246	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	52	PHE	0	0.046	0.035	24.007	0.005	0.005	0.000	0.000	0.000	0.000
39	A	53	GLY	0	0.013	0.008	25.818	0.014	0.014	0.000	0.000	0.000	0.000
40	A	54	SER	0	-0.102	-0.058	28.144	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	55	VAL	0	0.019	0.013	22.089	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	56	PRO	0	-0.055	-0.011	23.911	0.013	0.013	0.000	0.000	0.000	0.000
43	A	57	SER	0	-0.040	-0.039	18.871	0.022	0.022	0.000	0.000	0.000	0.000
44	A	58	TYR	0	-0.029	-0.028	17.493	-0.042	-0.042	0.000	0.000	0.000	0.000
45	A	59	VAL	0	0.021	0.007	18.591	0.006	0.006	0.000	0.000	0.000	0.000
46	A	60	GLY	0	0.056	0.008	16.865	0.032	0.032	0.000	0.000	0.000	0.000
47	A	61	ALA	0	-0.017	0.016	16.897	-0.028	-0.028	0.000	0.000	0.000	0.000
48	A	62	VAL	0	-0.006	-0.013	10.912	0.109	0.109	0.000	0.000	0.000	0.000
49	A	63	ASP	-1	-0.802	-0.880	10.378	0.128	0.128	0.000	0.000	0.000	0.000
50	A	64	THR	0	-0.008	-0.018	10.458	-0.091	-0.091	0.000	0.000	0.000	0.000
51	A	65	ILE	0	-0.058	-0.001	13.106	-0.054	-0.054	0.000	0.000	0.000	0.000
52	A	66	THR	0	0.005	-0.010	16.745	0.010	0.010	0.000	0.000	0.000	0.000
53	A	67	GLY	0	0.011	-0.003	19.074	-0.011	-0.011	0.000	0.000	0.000	0.000
54	A	68	TRP	0	-0.029	-0.030	22.461	0.004	0.004	0.000	0.000	0.000	0.000
55	A	69	ASN	0	0.002	0.013	24.955	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	70	SER	0	0.037	0.025	19.125	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	71	GLU	-1	-0.824	-0.920	19.214	0.008	0.008	0.000	0.000	0.000	0.000
58	A	72	SER	0	-0.041	-0.028	15.468	0.002	0.002	0.000	0.000	0.000	0.000
59	A	74	GLY	0	0.024	-0.013	19.339	-0.022	-0.022	0.000	0.000	0.000	0.000
60	A	75	THR	0	-0.098	-0.053	15.185	0.015	0.015	0.000	0.000	0.000	0.000
61	A	76	CYS	0	-0.045	0.004	15.165	0.102	0.102	0.000	0.000	0.000	0.000
62	A	77	TYR	0	0.053	0.020	9.356	-0.035	-0.035	0.000	0.000	0.000	0.000
63	A	78	GLN	0	0.044	0.026	9.723	-0.146	-0.146	0.000	0.000	0.000	0.000
64	A	79	ILE	0	-0.020	-0.012	8.148	0.349	0.349	0.000	0.000	0.000	0.000
65	A	80	THR	0	0.000	-0.019	7.264	-0.489	-0.489	0.000	0.000	0.000	0.000
66	A	81	TRP	0	0.055	0.036	7.769	0.655	0.655	0.000	0.000	0.000	0.000
67	A	82	SER	0	0.009	-0.016	6.276	-0.145	-0.145	0.000	0.000	0.000	0.000
68	A	83	GLY	0	-0.011	0.013	9.029	-0.210	-0.210	0.000	0.000	0.000	0.000
69	A	84	THR	0	-0.053	-0.045	12.403	-0.099	-0.099	0.000	0.000	0.000	0.000
70	A	85	GLY	0	-0.037	-0.005	11.131	-0.101	-0.101	0.000	0.000	0.000	0.000
71	A	86	LYS	1	0.784	0.893	12.189	-0.559	-0.559	0.000	0.000	0.000	0.000
72	A	87	THR	0	-0.004	-0.007	11.038	0.279	0.279	0.000	0.000	0.000	0.000
73	A	88	ILE	0	-0.039	0.003	12.406	-0.171	-0.171	0.000	0.000	0.000	0.000
74	A	89	HIS	0	-0.009	-0.021	12.674	0.125	0.125	0.000	0.000	0.000	0.000
75	A	90	VAL	0	0.001	-0.001	13.603	-0.058	-0.058	0.000	0.000	0.000	0.000
76	A	91	VAL	0	-0.007	-0.006	14.761	0.004	0.004	0.000	0.000	0.000	0.000
77	A	92	GLY	0	0.035	0.021	15.646	0.023	0.023	0.000	0.000	0.000	0.000
78	A	93	VAL	0	-0.030	-0.046	16.255	-0.062	-0.062	0.000	0.000	0.000	0.000
79	A	94	ASP	-1	-0.750	-0.898	18.321	0.150	0.150	0.000	0.000	0.000	0.000
80	A	95	VAL	0	-0.005	0.006	17.551	0.029	0.029	0.000	0.000	0.000	0.000
81	A	96	ALA	0	-0.015	0.009	14.140	0.008	0.008	0.000	0.000	0.000	0.000
82	A	97	GLY	0	-0.033	-0.024	15.970	-0.045	-0.045	0.000	0.000	0.000	0.000
83	A	98	ASN	0	-0.063	-0.055	9.985	-0.039	-0.039	0.000	0.000	0.000	0.000
84	A	99	GLY	0	-0.015	0.002	9.385	0.082	0.082	0.000	0.000	0.000	0.000
85	A	100	PHE	0	-0.016	-0.024	7.787	-0.070	-0.070	0.000	0.000	0.000	0.000
86	A	101	ASN	0	0.001	0.021	12.633	0.010	0.010	0.000	0.000	0.000	0.000
87	A	102	VAL	0	0.014	0.007	14.411	-0.026	-0.026	0.000	0.000	0.000	0.000
88	A	103	GLY	0	0.058	0.043	17.272	-0.039	-0.039	0.000	0.000	0.000	0.000
89	A	104	GLN	0	0.008	-0.027	19.236	0.040	0.040	0.000	0.000	0.000	0.000
90	A	105	ARG	1	0.898	0.948	20.623	-0.289	-0.289	0.000	0.000	0.000	0.000
91	A	106	ALA	0	0.042	0.027	16.574	0.011	0.011	0.000	0.000	0.000	0.000
92	A	107	MET	0	0.013	0.042	14.762	0.054	0.054	0.000	0.000	0.000	0.000
93	A	108	ASP	-1	-0.821	-0.895	17.071	0.416	0.416	0.000	0.000	0.000	0.000
94	A	109	ASP	-1	-0.855	-0.891	18.050	0.515	0.515	0.000	0.000	0.000	0.000
95	A	110	LEU	0	0.013	0.009	12.004	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	111	THR	0	-0.012	-0.020	15.007	0.011	0.011	0.000	0.000	0.000	0.000
97	A	112	ASN	0	-0.061	-0.035	16.788	-0.057	-0.057	0.000	0.000	0.000	0.000
98	A	113	GLY	0	-0.022	-0.001	20.246	-0.039	-0.039	0.000	0.000	0.000	0.000
99	A	114	GLN	0	-0.042	-0.035	18.292	-0.057	-0.057	0.000	0.000	0.000	0.000
100	A	115	ALA	0	0.042	0.009	18.651	0.009	0.009	0.000	0.000	0.000	0.000
101	A	116	VAL	0	-0.006	-0.014	19.708	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	117	ALA	0	-0.054	-0.021	21.488	-0.021	-0.021	0.000	0.000	0.000	0.000
103	A	118	LEU	0	-0.017	0.002	15.746	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	119	GLY	0	0.004	0.020	17.965	-0.010	-0.010	0.000	0.000	0.000	0.000
105	A	120	ASN	0	-0.015	-0.051	12.428	0.064	0.064	0.000	0.000	0.000	0.000
106	A	121	ILE	0	-0.040	-0.008	11.332	-0.063	-0.063	0.000	0.000	0.000	0.000
107	A	122	ASP	-1	-0.833	-0.899	6.887	0.915	0.915	0.000	0.000	0.000	0.000
108	A	123	VAL	0	-0.061	-0.035	6.633	-0.148	-0.148	0.000	0.000	0.000	0.000
109	A	124	THR	0	-0.020	-0.034	1.728	-6.686	-12.367	14.810	-5.309	-3.820	0.009
110	A	125	ALA	0	0.044	0.015	3.612	-4.383	-3.854	0.014	-0.241	-0.302	0.003
111	A	126	THR	0	-0.064	-0.037	4.605	-0.819	-0.701	-0.001	-0.007	-0.111	0.000
112	A	127	LEU	0	0.005	0.021	7.240	0.046	0.046	0.000	0.000	0.000	0.000
113	A	128	VAL	0	-0.023	-0.017	10.562	-0.090	-0.090	0.000	0.000	0.000	0.000
114	A	129	ASP	-1	-0.868	-0.938	13.322	0.104	0.104	0.000	0.000	0.000	0.000
115	A	130	LYS	1	0.937	0.955	17.156	-0.084	-0.084	0.000	0.000	0.000	0.000
116	A	131	SER	0	-0.017	-0.013	19.339	0.021	0.021	0.000	0.000	0.000	0.000
117	A	132	ALA	0	0.020	0.018	16.157	0.002	0.002	0.000	0.000	0.000	0.000
118	A	134	ARG	1	0.895	0.934	18.893	-0.267	-0.267	0.000	0.000	0.000	0.000
119	A	135	LEU	0	-0.042	0.001	20.228	-0.051	-0.051	0.000	0.000	0.000	0.000

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