FMO DATABASE

FMODB ID: 7G3YK

Calculation Name: 3SUL-A-Xray318

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: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	120
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-924302.186874
FMO2-HF: Nuclear repulsion	879053.636215
FMO2-HF: Total energy	-45248.550658
FMO2-MP2: Total energy	-45377.640772

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:14:ACE )

Summations of interaction energy for fragment #1(A:14:ACE )

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.
3.852	5.785	4.32	-3.293	-2.958	-0.017

Interaction energy analysis for fragmet #1(A:14:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.062 / q_NPA : 0.023

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	16	ALA	0	-0.015	0.008	3.842	0.676	1.540	-0.006	-0.398	-0.459	-0.001
4	A	17	VAL	0	0.012	-0.006	4.999	0.370	0.370	0.000	0.000	0.000	0.000
5	A	18	GLN	0	0.036	0.047	6.942	-0.020	-0.020	0.000	0.000	0.000	0.000
6	A	19	LEU	0	-0.025	-0.005	10.196	0.065	0.065	0.000	0.000	0.000	0.000
7	A	20	GLN	0	0.108	-0.011	12.039	-0.033	-0.033	0.000	0.000	0.000	0.000
8	A	21	TYR	0	-0.022	-0.037	15.692	0.016	0.016	0.000	0.000	0.000	0.000
9	A	22	ASP	-1	-0.850	-0.914	18.312	0.016	0.016	0.000	0.000	0.000	0.000
10	A	23	PRO	0	-0.008	-0.019	20.958	0.005	0.005	0.000	0.000	0.000	0.000
11	A	24	VAL	0	0.009	0.006	21.790	0.003	0.003	0.000	0.000	0.000	0.000
12	A	25	TYR	0	-0.013	-0.006	18.757	0.005	0.005	0.000	0.000	0.000	0.000
13	A	26	ASP	-1	-0.812	-0.891	21.421	0.000	0.000	0.000	0.000	0.000	0.000
14	A	27	ASN	0	-0.060	-0.021	23.628	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	28	ALA	0	0.032	-0.001	25.966	0.007	0.007	0.000	0.000	0.000	0.000
16	A	29	ASP	-1	-0.891	-0.950	27.364	0.033	0.033	0.000	0.000	0.000	0.000
17	A	30	GLN	0	-0.044	-0.012	24.965	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	31	SER	0	0.036	0.021	26.804	0.007	0.007	0.000	0.000	0.000	0.000
19	A	32	PHE	0	0.050	0.009	21.212	0.002	0.002	0.000	0.000	0.000	0.000
20	A	33	GLY	0	-0.042	-0.020	25.758	0.006	0.006	0.000	0.000	0.000	0.000
21	A	34	THR	0	-0.107	-0.062	26.202	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	35	VAL	0	0.024	0.032	21.527	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	36	ALA	0	-0.006	0.002	20.201	0.000	0.000	0.000	0.000	0.000	0.000
24	A	73	CYS	0	-0.112	0.016	14.990	0.018	0.018	0.000	0.000	0.000	0.000
25	A	38	SER	0	0.095	0.071	21.851	0.000	0.000	0.000	0.000	0.000	0.000
26	A	39	ASP	-1	-0.873	-0.945	25.530	0.083	0.083	0.000	0.000	0.000	0.000
27	A	40	GLY	0	0.016	0.000	25.986	0.007	0.007	0.000	0.000	0.000	0.000
28	A	41	PRO	0	-0.037	-0.018	25.479	0.001	0.001	0.000	0.000	0.000	0.000
29	A	42	ASN	0	-0.044	-0.038	20.527	0.003	0.003	0.000	0.000	0.000	0.000
30	A	43	GLY	0	-0.003	0.027	21.424	0.013	0.013	0.000	0.000	0.000	0.000
31	A	44	MET	0	-0.020	-0.019	20.603	0.006	0.006	0.000	0.000	0.000	0.000
32	A	45	LEU	0	0.006	-0.005	23.607	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	46	THR	0	-0.082	-0.049	26.472	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	47	LYS	1	0.788	0.908	19.812	-0.180	-0.180	0.000	0.000	0.000	0.000
35	A	48	GLY	0	0.001	0.005	25.967	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	49	TYR	0	-0.043	-0.020	23.323	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	50	SER	0	0.013	0.009	26.868	0.002	0.002	0.000	0.000	0.000	0.000
38	A	51	THR	0	0.023	-0.002	27.207	0.002	0.002	0.000	0.000	0.000	0.000
39	A	52	PHE	0	0.045	0.031	22.567	0.006	0.006	0.000	0.000	0.000	0.000
40	A	53	GLY	0	0.021	0.005	23.641	0.003	0.003	0.000	0.000	0.000	0.000
41	A	54	SER	0	-0.143	-0.072	26.025	0.000	0.000	0.000	0.000	0.000	0.000
42	A	55	VAL	0	0.045	0.019	19.922	0.005	0.005	0.000	0.000	0.000	0.000
43	A	56	PRO	0	-0.061	-0.014	21.691	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	57	SER	0	-0.011	-0.032	16.668	0.004	0.004	0.000	0.000	0.000	0.000
45	A	58	TYR	0	-0.083	-0.052	15.831	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	59	VAL	0	0.008	0.006	16.740	0.027	0.027	0.000	0.000	0.000	0.000
47	A	60	GLY	0	0.070	0.014	14.925	-0.027	-0.027	0.000	0.000	0.000	0.000
48	A	61	ALA	0	-0.043	0.011	15.334	0.028	0.028	0.000	0.000	0.000	0.000
49	A	62	VAL	0	0.007	-0.019	9.416	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	63	ASP	-1	-0.819	-0.886	9.473	0.314	0.314	0.000	0.000	0.000	0.000
51	A	64	THR	0	-0.028	-0.026	9.103	-0.027	-0.027	0.000	0.000	0.000	0.000
52	A	65	ILE	0	-0.118	-0.036	11.823	-0.022	-0.022	0.000	0.000	0.000	0.000
53	A	66	THR	0	0.017	0.004	15.303	-0.026	-0.026	0.000	0.000	0.000	0.000
54	A	67	GLY	0	0.031	-0.003	17.768	-0.024	-0.024	0.000	0.000	0.000	0.000
55	A	68	TRP	0	-0.012	-0.018	20.580	0.018	0.018	0.000	0.000	0.000	0.000
56	A	69	ASN	0	-0.001	0.017	22.695	0.006	0.006	0.000	0.000	0.000	0.000
57	A	70	SER	0	0.076	0.044	16.400	0.014	0.014	0.000	0.000	0.000	0.000
58	A	71	GLU	-1	-0.852	-0.933	17.599	0.196	0.196	0.000	0.000	0.000	0.000
59	A	72	SER	0	-0.015	-0.004	13.298	0.036	0.036	0.000	0.000	0.000	0.000
60	A	74	GLY	0	-0.014	-0.033	17.143	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	75	THR	0	-0.086	-0.060	12.365	0.020	0.020	0.000	0.000	0.000	0.000
62	A	133	CYS	0	-0.067	-0.012	12.691	-0.048	-0.048	0.000	0.000	0.000	0.000
63	A	77	TYR	0	0.035	0.030	6.758	0.136	0.136	0.000	0.000	0.000	0.000
64	A	78	GLN	0	0.009	0.004	7.311	-0.103	-0.103	0.000	0.000	0.000	0.000
65	A	79	ILE	0	-0.019	-0.027	6.442	0.109	0.109	0.000	0.000	0.000	0.000
66	A	80	THR	0	-0.008	-0.025	6.961	0.020	0.020	0.000	0.000	0.000	0.000
67	A	81	TRP	0	0.046	0.059	8.238	-0.150	-0.150	0.000	0.000	0.000	0.000
68	A	82	SER	0	0.022	-0.016	10.313	0.025	0.025	0.000	0.000	0.000	0.000
69	A	83	GLY	0	-0.027	0.006	11.796	0.053	0.053	0.000	0.000	0.000	0.000
70	A	84	THR	0	-0.082	-0.078	14.510	0.026	0.026	0.000	0.000	0.000	0.000
71	A	85	GLY	0	-0.032	-0.012	12.601	0.025	0.025	0.000	0.000	0.000	0.000
72	A	86	LYS	1	0.769	0.896	13.302	0.129	0.129	0.000	0.000	0.000	0.000
73	A	87	THR	0	0.022	-0.004	9.871	-0.071	-0.071	0.000	0.000	0.000	0.000
74	A	88	ILE	0	-0.040	0.000	11.265	0.032	0.032	0.000	0.000	0.000	0.000
75	A	89	HIS	0	0.024	-0.002	11.052	0.004	0.004	0.000	0.000	0.000	0.000
76	A	90	VAL	0	-0.014	-0.007	11.607	-0.037	-0.037	0.000	0.000	0.000	0.000
77	A	91	VAL	0	0.008	0.001	12.585	0.067	0.067	0.000	0.000	0.000	0.000
78	A	92	GLY	0	0.005	0.005	13.716	-0.029	-0.029	0.000	0.000	0.000	0.000
79	A	93	VAL	0	-0.021	-0.047	14.374	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	94	ASP	-1	-0.792	-0.920	16.682	0.084	0.084	0.000	0.000	0.000	0.000
81	A	95	VAL	0	0.002	0.000	16.134	0.024	0.024	0.000	0.000	0.000	0.000
82	A	96	ALA	0	-0.025	0.001	13.342	-0.025	-0.025	0.000	0.000	0.000	0.000
83	A	97	GLY	0	-0.031	-0.018	14.875	0.018	0.018	0.000	0.000	0.000	0.000
84	A	98	ASN	0	-0.062	-0.049	11.168	-0.028	-0.028	0.000	0.000	0.000	0.000
85	A	99	GLY	0	-0.018	-0.001	8.867	-0.046	-0.046	0.000	0.000	0.000	0.000
86	A	100	PHE	0	0.022	-0.017	6.288	0.082	0.082	0.000	0.000	0.000	0.000
87	A	101	ASN	0	0.031	0.023	11.494	-0.064	-0.064	0.000	0.000	0.000	0.000
88	A	102	VAL	0	-0.001	-0.005	13.039	0.031	0.031	0.000	0.000	0.000	0.000
89	A	103	GLY	0	0.064	0.044	16.015	-0.012	-0.012	0.000	0.000	0.000	0.000
90	A	104	GLN	0	-0.020	-0.052	18.388	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	105	ARG	1	0.914	0.957	20.446	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	106	ALA	0	0.045	0.034	15.712	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	107	MET	0	-0.019	0.067	15.267	-0.017	-0.017	0.000	0.000	0.000	0.000
94	A	108	ASP	-1	-0.830	-0.920	16.836	-0.089	-0.089	0.000	0.000	0.000	0.000
95	A	109	ASP	-1	-0.910	-0.905	17.093	-0.065	-0.065	0.000	0.000	0.000	0.000
96	A	110	LEU	0	0.048	0.024	11.312	-0.021	-0.021	0.000	0.000	0.000	0.000
97	A	111	THR	0	-0.014	-0.002	15.312	-0.030	-0.030	0.000	0.000	0.000	0.000
98	A	112	ASN	0	-0.019	-0.015	17.697	0.012	0.012	0.000	0.000	0.000	0.000
99	A	113	GLY	0	-0.026	-0.003	20.702	0.003	0.003	0.000	0.000	0.000	0.000
100	A	114	GLN	0	-0.065	-0.037	20.087	0.011	0.011	0.000	0.000	0.000	0.000
101	A	115	ALA	0	0.039	0.021	19.309	-0.009	-0.009	0.000	0.000	0.000	0.000
102	A	116	VAL	0	0.005	-0.008	20.349	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	117	ALA	0	-0.054	-0.019	23.366	0.000	0.000	0.000	0.000	0.000	0.000
104	A	118	LEU	0	-0.014	-0.016	17.839	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	119	GLY	0	0.010	0.041	19.686	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	120	ASN	0	-0.018	-0.037	13.751	0.031	0.031	0.000	0.000	0.000	0.000
107	A	121	ILE	0	-0.063	-0.025	12.119	-0.015	-0.015	0.000	0.000	0.000	0.000
108	A	122	ASP	-1	-0.897	-0.947	9.725	-0.470	-0.470	0.000	0.000	0.000	0.000
109	A	123	VAL	0	-0.081	-0.055	6.655	-0.026	-0.026	0.000	0.000	0.000	0.000
110	A	124	THR	0	-0.074	-0.048	3.333	0.015	0.487	0.036	-0.288	-0.220	0.000
111	A	125	ALA	0	0.040	0.014	2.734	-0.040	0.285	0.223	-0.234	-0.314	0.000
112	A	126	THR	0	-0.018	-0.008	2.493	3.188	3.505	4.067	-2.361	-2.023	-0.016
113	A	127	LEU	0	0.000	0.025	4.638	-0.500	-0.545	0.000	-0.012	0.058	0.000
114	A	128	VAL	0	-0.040	-0.026	8.006	-0.025	-0.025	0.000	0.000	0.000	0.000
115	A	129	ASP	-1	-0.880	-0.950	10.588	0.262	0.262	0.000	0.000	0.000	0.000
116	A	130	LYS	1	0.959	0.978	14.341	-0.181	-0.181	0.000	0.000	0.000	0.000
117	A	131	SER	0	0.016	0.019	16.328	-0.015	-0.015	0.000	0.000	0.000	0.000
118	A	132	ALA	0	-0.016	-0.007	13.672	-0.027	-0.027	0.000	0.000	0.000	0.000
119	A	134	ARG	1	0.878	0.930	16.610	-0.079	-0.079	0.000	0.000	0.000	0.000
120	A	135	LEU	-1	-0.879	-0.937	17.378	0.128	0.128	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:14:ACE )