FMO DATABASE

FMODB ID: N1VLQ

Calculation Name: 4FIB-C-Xray318

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4FIB

Chain ID: C

ChEMBL ID:

UniProt ID: O05503

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	125
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1005930.253034
FMO2-HF: Nuclear repulsion	957199.708005
FMO2-HF: Total energy	-48730.545029
FMO2-MP2: Total energy	-48869.885334

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(C:82:MET )

Summations of interaction energy for fragment #1(C:82:MET )

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.
-37.706	-22.408	7.098	-7.618	-14.775	-0.045

Interaction energy analysis for fragmet #1(C:82:MET )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.026 / q_NPA : 0.030

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	C	84	VAL	0	0.025	0.014	3.879	-0.497	1.624	-0.012	-1.209	-0.900	0.003
4	C	85	GLY	0	-0.016	-0.012	6.804	-0.144	-0.144	0.000	0.000	0.000	0.000
5	C	86	SER	0	-0.041	-0.017	2.912	-1.703	-0.021	0.704	-0.981	-1.405	-0.007
6	C	87	GLN	0	0.004	0.004	4.727	0.241	0.322	0.000	-0.009	-0.071	0.000
7	C	88	VAL	0	0.035	0.019	3.170	-1.326	-0.490	0.331	-0.210	-0.957	0.002
8	C	89	ILE	0	-0.008	0.002	5.711	0.104	0.104	0.000	0.000	0.000	0.000
9	C	90	ILE	0	0.002	0.009	6.258	-0.167	-0.167	0.000	0.000	0.000	0.000
10	C	91	ASN	0	-0.008	-0.005	7.410	-0.052	-0.052	0.000	0.000	0.000	0.000
11	C	92	THR	0	0.018	0.006	8.952	-0.080	-0.080	0.000	0.000	0.000	0.000
12	C	93	SER	0	-0.028	-0.025	11.352	0.051	0.051	0.000	0.000	0.000	0.000
13	C	94	HIS	1	0.811	0.923	11.763	-0.475	-0.475	0.000	0.000	0.000	0.000
14	C	95	MET	0	0.058	0.021	15.704	-0.023	-0.023	0.000	0.000	0.000	0.000
15	C	96	LYS	1	0.951	0.958	16.755	-0.073	-0.073	0.000	0.000	0.000	0.000
16	C	97	GLY	0	0.015	0.012	17.966	0.021	0.021	0.000	0.000	0.000	0.000
17	C	98	MET	0	0.054	0.056	11.574	-0.007	-0.007	0.000	0.000	0.000	0.000
18	C	99	LYS	1	0.886	0.935	11.579	0.218	0.218	0.000	0.000	0.000	0.000
19	C	100	GLY	0	-0.041	-0.022	11.492	-0.020	-0.020	0.000	0.000	0.000	0.000
20	C	101	ALA	0	-0.015	0.003	12.535	-0.023	-0.023	0.000	0.000	0.000	0.000
21	C	102	GLU	-1	-0.921	-0.955	10.418	0.205	0.205	0.000	0.000	0.000	0.000
22	C	103	ALA	0	-0.047	-0.039	8.294	0.024	0.024	0.000	0.000	0.000	0.000
23	C	104	THR	0	-0.011	0.010	7.872	0.025	0.025	0.000	0.000	0.000	0.000
24	C	105	VAL	0	-0.008	0.001	3.495	-0.784	-0.228	0.056	-0.158	-0.454	0.001
25	C	106	THR	0	-0.028	-0.030	6.769	-0.420	-0.420	0.000	0.000	0.000	0.000
26	C	107	GLY	0	-0.027	-0.025	8.779	-0.281	-0.281	0.000	0.000	0.000	0.000
27	C	108	ALA	0	0.012	0.004	5.989	0.433	0.433	0.000	0.000	0.000	0.000
28	C	109	TYR	0	-0.028	-0.010	7.709	-0.156	-0.156	0.000	0.000	0.000	0.000
29	C	110	ASP	-1	-0.830	-0.885	9.615	-0.244	-0.244	0.000	0.000	0.000	0.000
30	C	111	THR	0	-0.043	-0.044	11.271	0.037	0.037	0.000	0.000	0.000	0.000
31	C	112	THR	0	-0.022	-0.006	13.901	-0.074	-0.074	0.000	0.000	0.000	0.000
32	C	113	ALA	0	-0.031	-0.011	13.199	0.058	0.058	0.000	0.000	0.000	0.000
33	C	114	TYR	0	0.005	-0.015	15.344	-0.063	-0.063	0.000	0.000	0.000	0.000
34	C	115	VAL	0	-0.075	-0.019	17.316	0.047	0.047	0.000	0.000	0.000	0.000
35	C	116	VAL	0	0.010	0.018	19.422	-0.018	-0.018	0.000	0.000	0.000	0.000
36	C	117	SER	0	0.018	-0.004	22.608	0.011	0.011	0.000	0.000	0.000	0.000
37	C	118	TYR	0	-0.013	-0.024	23.131	-0.003	-0.003	0.000	0.000	0.000	0.000
38	C	119	THR	0	0.010	0.006	27.800	0.001	0.001	0.000	0.000	0.000	0.000
39	C	120	PRO	0	-0.017	0.006	27.999	0.003	0.003	0.000	0.000	0.000	0.000
40	C	121	THR	0	0.006	-0.005	29.930	-0.007	-0.007	0.000	0.000	0.000	0.000
41	C	122	ASN	0	-0.034	-0.026	30.064	-0.007	-0.007	0.000	0.000	0.000	0.000
42	C	123	GLY	0	0.019	0.013	33.471	-0.001	-0.001	0.000	0.000	0.000	0.000
43	C	124	GLY	0	-0.044	-0.007	30.705	-0.004	-0.004	0.000	0.000	0.000	0.000
44	C	125	GLN	0	0.014	-0.008	29.436	-0.010	-0.010	0.000	0.000	0.000	0.000
45	C	126	ARG	1	0.968	0.979	29.032	-0.032	-0.032	0.000	0.000	0.000	0.000
46	C	127	VAL	0	-0.037	-0.014	23.135	-0.001	-0.001	0.000	0.000	0.000	0.000
47	C	128	ASP	-1	-0.894	-0.947	24.933	0.024	0.024	0.000	0.000	0.000	0.000
48	C	129	HIS	0	-0.022	-0.026	21.150	-0.004	-0.004	0.000	0.000	0.000	0.000
49	C	130	HIS	0	-0.044	-0.029	18.373	0.035	0.035	0.000	0.000	0.000	0.000
50	C	131	LYS	1	0.952	0.990	14.040	-0.036	-0.036	0.000	0.000	0.000	0.000
51	C	132	TRP	0	-0.007	-0.035	11.260	0.010	0.010	0.000	0.000	0.000	0.000
52	C	133	VAL	0	-0.070	-0.030	15.795	0.042	0.042	0.000	0.000	0.000	0.000
53	C	134	ILE	0	0.017	0.007	13.445	-0.018	-0.018	0.000	0.000	0.000	0.000
54	C	135	GLN	0	0.059	0.020	16.771	-0.016	-0.016	0.000	0.000	0.000	0.000
55	C	136	GLU	-1	-0.827	-0.909	16.604	0.190	0.190	0.000	0.000	0.000	0.000
56	C	137	GLU	-1	-0.841	-0.894	17.622	0.370	0.370	0.000	0.000	0.000	0.000
57	C	138	ILE	0	-0.002	0.006	20.779	-0.008	-0.008	0.000	0.000	0.000	0.000
58	C	139	LYS	1	0.952	0.970	23.651	-0.100	-0.100	0.000	0.000	0.000	0.000
59	C	140	ASP	-1	-0.956	-0.986	27.036	0.071	0.071	0.000	0.000	0.000	0.000
60	C	141	ALA	0	-0.004	0.018	23.685	-0.010	-0.010	0.000	0.000	0.000	0.000
61	C	142	GLY	0	-0.011	-0.007	24.908	-0.012	-0.012	0.000	0.000	0.000	0.000
62	C	143	ASP	-1	-0.900	-0.948	21.783	0.082	0.082	0.000	0.000	0.000	0.000
63	C	144	LYS	1	0.877	0.946	23.177	-0.032	-0.032	0.000	0.000	0.000	0.000
64	C	145	THR	0	-0.012	0.009	20.573	0.015	0.015	0.000	0.000	0.000	0.000
65	C	146	LEU	0	-0.023	-0.018	22.691	-0.003	-0.003	0.000	0.000	0.000	0.000
66	C	147	GLN	0	-0.012	-0.020	23.555	-0.009	-0.009	0.000	0.000	0.000	0.000
67	C	148	PRO	0	-0.013	-0.025	23.842	0.009	0.009	0.000	0.000	0.000	0.000
68	C	149	GLY	0	-0.010	0.009	26.163	-0.007	-0.007	0.000	0.000	0.000	0.000
69	C	150	ASP	-1	-0.853	-0.911	27.275	0.017	0.017	0.000	0.000	0.000	0.000
70	C	151	GLN	0	-0.016	-0.020	28.438	0.002	0.002	0.000	0.000	0.000	0.000
71	C	152	VAL	0	0.005	0.006	25.219	0.000	0.000	0.000	0.000	0.000	0.000
72	C	153	ILE	0	-0.019	-0.009	28.325	0.002	0.002	0.000	0.000	0.000	0.000
73	C	154	LEU	0	0.012	0.019	22.947	0.009	0.009	0.000	0.000	0.000	0.000
74	C	155	GLU	-1	-0.916	-0.975	24.120	0.136	0.136	0.000	0.000	0.000	0.000
75	C	156	ALA	0	-0.011	0.004	20.432	0.013	0.013	0.000	0.000	0.000	0.000
76	C	157	SER	0	-0.043	-0.041	21.847	-0.020	-0.020	0.000	0.000	0.000	0.000
77	C	158	HIS	1	0.794	0.883	17.155	-0.357	-0.357	0.000	0.000	0.000	0.000
78	C	159	MET	0	0.037	0.030	20.235	0.017	0.017	0.000	0.000	0.000	0.000
79	C	160	LYS	1	0.960	0.956	23.196	-0.179	-0.179	0.000	0.000	0.000	0.000
80	C	161	GLY	0	0.004	0.014	26.888	-0.005	-0.005	0.000	0.000	0.000	0.000
81	C	162	MET	0	-0.002	0.032	20.076	0.000	0.000	0.000	0.000	0.000	0.000
82	C	163	LYS	1	0.959	0.978	25.944	-0.177	-0.177	0.000	0.000	0.000	0.000
83	C	164	GLY	0	-0.034	-0.022	27.040	-0.010	-0.010	0.000	0.000	0.000	0.000
84	C	165	ALA	0	-0.028	0.002	27.668	-0.012	-0.012	0.000	0.000	0.000	0.000
85	C	166	THR	0	-0.004	-0.014	28.681	0.000	0.000	0.000	0.000	0.000	0.000
86	C	167	ALA	0	-0.064	-0.042	25.703	0.000	0.000	0.000	0.000	0.000	0.000
87	C	168	GLU	-1	-0.923	-0.942	27.522	0.014	0.014	0.000	0.000	0.000	0.000
88	C	169	ILE	0	-0.037	-0.009	22.829	0.010	0.010	0.000	0.000	0.000	0.000
89	C	170	ASP	-1	-0.752	-0.863	22.594	0.021	0.021	0.000	0.000	0.000	0.000
90	C	171	SER	0	-0.086	-0.059	19.499	-0.024	-0.024	0.000	0.000	0.000	0.000
91	C	172	ALA	0	0.053	0.012	19.059	0.031	0.031	0.000	0.000	0.000	0.000
92	C	173	GLU	-1	-0.953	-0.963	12.970	-0.239	-0.239	0.000	0.000	0.000	0.000
93	C	174	LYS	1	0.945	0.979	14.183	0.252	0.252	0.000	0.000	0.000	0.000
94	C	175	THR	0	-0.004	-0.003	9.890	-0.090	-0.090	0.000	0.000	0.000	0.000
95	C	176	THR	0	0.030	0.001	6.019	-0.047	-0.047	0.000	0.000	0.000	0.000
96	C	177	VAL	0	-0.079	-0.024	7.740	0.243	0.243	0.000	0.000	0.000	0.000
97	C	178	TYR	0	0.019	-0.013	3.207	-1.377	0.348	0.292	-0.504	-1.513	-0.005
98	C	179	MET	0	-0.078	-0.025	7.366	-0.389	-0.389	0.000	0.000	0.000	0.000
99	C	180	VAL	0	0.000	0.000	7.225	0.372	0.372	0.000	0.000	0.000	0.000
100	C	181	ASP	-1	-0.813	-0.891	9.883	0.446	0.446	0.000	0.000	0.000	0.000
101	C	182	TYR	0	0.016	-0.013	11.933	0.042	0.042	0.000	0.000	0.000	0.000
102	C	183	THR	0	-0.019	-0.009	14.015	-0.064	-0.064	0.000	0.000	0.000	0.000
103	C	184	SER	0	0.034	0.030	16.613	-0.023	-0.023	0.000	0.000	0.000	0.000
104	C	185	THR	0	-0.001	-0.013	16.217	-0.025	-0.025	0.000	0.000	0.000	0.000
105	C	186	THR	0	-0.059	-0.035	18.995	-0.028	-0.028	0.000	0.000	0.000	0.000
106	C	187	SER	0	-0.011	-0.007	21.681	-0.011	-0.011	0.000	0.000	0.000	0.000
107	C	188	GLY	0	0.020	0.020	21.776	-0.011	-0.011	0.000	0.000	0.000	0.000
108	C	189	GLU	-1	-0.961	-0.976	20.647	0.282	0.282	0.000	0.000	0.000	0.000
109	C	190	LYS	1	0.889	0.932	18.958	-0.272	-0.272	0.000	0.000	0.000	0.000
110	C	191	VAL	0	0.045	0.025	15.947	-0.022	-0.022	0.000	0.000	0.000	0.000
111	C	192	LYS	1	0.905	0.948	15.811	-0.408	-0.408	0.000	0.000	0.000	0.000
112	C	193	ASN	0	-0.015	-0.009	13.434	0.028	0.028	0.000	0.000	0.000	0.000
113	C	194	HIS	0	0.004	0.005	11.688	-0.129	-0.129	0.000	0.000	0.000	0.000
114	C	195	LYS	1	0.936	0.979	11.878	-0.282	-0.282	0.000	0.000	0.000	0.000
115	C	196	TRP	0	-0.031	-0.049	10.912	-0.100	-0.100	0.000	0.000	0.000	0.000
116	C	197	VAL	0	-0.082	-0.034	6.225	-0.235	-0.235	0.000	0.000	0.000	0.000
117	C	198	THR	0	0.103	0.042	6.929	0.399	0.399	0.000	0.000	0.000	0.000
118	C	199	GLU	-1	-0.847	-0.942	2.301	-14.977	-11.052	2.615	-2.454	-4.086	-0.022
119	C	200	ASP	-1	-0.898	-0.938	4.011	-2.753	-2.803	0.000	0.285	-0.235	0.000
120	C	201	GLU	-1	-0.864	-0.923	6.252	0.371	0.371	0.000	0.000	0.000	0.000
121	C	202	LEU	0	-0.041	-0.024	2.419	-0.653	-0.080	2.056	-0.510	-2.118	0.002
122	C	203	LEU	0	-0.026	-0.016	3.914	-1.376	-1.106	0.007	-0.065	-0.213	0.000
123	C	204	GLU	-1	-0.876	-0.937	2.701	-11.539	-7.987	1.049	-1.801	-2.799	-0.019
124	C	205	HIS	0	-0.023	-0.007	5.223	0.208	0.235	0.000	-0.002	-0.024	0.000
125	C	1	NME	0	-0.008	-0.005	8.519	-0.164	-0.164	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:82:MET )