FMO DATABASE

FMODB ID: R5Z58

Calculation Name: 4FIB-C-Xray372

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: 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	124
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1008941.535079
FMO2-HF: Nuclear repulsion	960228.947232
FMO2-HF: Total energy	-48712.587847
FMO2-MP2: Total energy	-48851.849604

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.
-32.2	-18.04	18.282	-10.56	-21.882	-0.068

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 : -0.012 / q_NPA : 0.013

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	0.018	0.005	3.887	-0.142	1.962	-0.015	-1.181	-0.908	0.003
4	C	85	GLY	0	-0.018	-0.015	6.768	-0.167	-0.167	0.000	0.000	0.000	0.000
5	C	86	SER	0	-0.059	-0.039	2.561	-2.229	-0.690	2.051	-1.500	-2.089	-0.010
6	C	87	GLN	0	0.005	0.022	4.463	0.599	0.718	-0.001	-0.023	-0.095	0.000
7	C	88	VAL	0	0.016	0.001	3.121	-1.415	-0.805	1.170	-0.322	-1.458	0.004
8	C	89	ILE	0	-0.015	-0.007	5.237	-0.062	-0.062	0.000	0.000	0.000	0.000
9	C	90	ILE	0	-0.018	-0.007	5.837	-0.114	-0.114	0.000	0.000	0.000	0.000
10	C	91	ASN	0	0.028	0.009	6.855	-0.140	-0.140	0.000	0.000	0.000	0.000
11	C	92	THR	0	0.036	0.029	8.400	-0.125	-0.125	0.000	0.000	0.000	0.000
12	C	93	SER	0	-0.017	-0.029	10.723	0.023	0.023	0.000	0.000	0.000	0.000
13	C	94	HIS	1	0.817	0.908	11.817	-0.538	-0.538	0.000	0.000	0.000	0.000
14	C	95	MET	0	0.041	0.027	15.568	-0.020	-0.020	0.000	0.000	0.000	0.000
15	C	96	LYS	1	0.957	0.966	16.399	-0.110	-0.110	0.000	0.000	0.000	0.000
16	C	97	GLY	0	0.047	0.035	17.302	0.025	0.025	0.000	0.000	0.000	0.000
17	C	98	MET	0	0.007	0.040	11.194	-0.007	-0.007	0.000	0.000	0.000	0.000
18	C	99	LYS	1	0.873	0.934	11.107	0.096	0.096	0.000	0.000	0.000	0.000
19	C	100	GLY	0	-0.020	-0.015	11.167	-0.041	-0.041	0.000	0.000	0.000	0.000
20	C	101	ALA	0	-0.017	0.002	11.783	-0.034	-0.034	0.000	0.000	0.000	0.000
21	C	102	GLU	-1	-0.930	-0.956	9.890	0.288	0.288	0.000	0.000	0.000	0.000
22	C	103	ALA	0	-0.053	-0.038	8.070	-0.022	-0.022	0.000	0.000	0.000	0.000
23	C	104	THR	0	-0.018	-0.013	7.696	-0.011	-0.011	0.000	0.000	0.000	0.000
24	C	105	VAL	0	0.017	0.011	3.376	-0.934	-0.218	0.259	-0.211	-0.764	0.002
25	C	106	THR	0	-0.034	-0.039	6.593	-0.520	-0.520	0.000	0.000	0.000	0.000
26	C	107	GLY	0	-0.012	-0.014	8.691	-0.264	-0.264	0.000	0.000	0.000	0.000
27	C	108	ALA	0	-0.005	-0.005	6.055	0.368	0.368	0.000	0.000	0.000	0.000
28	C	109	TYR	0	-0.011	-0.006	7.769	-0.085	-0.085	0.000	0.000	0.000	0.000
29	C	110	ASP	-1	-0.801	-0.879	9.858	-0.338	-0.338	0.000	0.000	0.000	0.000
30	C	111	THR	0	-0.034	-0.045	11.340	0.041	0.041	0.000	0.000	0.000	0.000
31	C	112	THR	0	-0.028	-0.015	14.277	-0.060	-0.060	0.000	0.000	0.000	0.000
32	C	113	ALA	0	0.004	0.008	13.242	0.046	0.046	0.000	0.000	0.000	0.000
33	C	114	TYR	0	-0.007	-0.025	15.379	-0.057	-0.057	0.000	0.000	0.000	0.000
34	C	115	VAL	0	-0.085	-0.021	17.066	0.050	0.050	0.000	0.000	0.000	0.000
35	C	116	VAL	0	0.002	0.001	19.342	-0.018	-0.018	0.000	0.000	0.000	0.000
36	C	117	SER	0	0.014	-0.013	22.542	0.020	0.020	0.000	0.000	0.000	0.000
37	C	118	TYR	0	0.005	-0.015	22.365	-0.008	-0.008	0.000	0.000	0.000	0.000
38	C	119	THR	0	0.027	0.006	27.808	0.002	0.002	0.000	0.000	0.000	0.000
39	C	120	PRO	0	-0.057	-0.011	27.421	0.001	0.001	0.000	0.000	0.000	0.000
40	C	121	THR	0	0.007	-0.005	29.656	-0.007	-0.007	0.000	0.000	0.000	0.000
41	C	122	ASN	0	-0.036	-0.027	29.681	-0.007	-0.007	0.000	0.000	0.000	0.000
42	C	123	GLY	0	0.018	0.015	33.335	-0.002	-0.002	0.000	0.000	0.000	0.000
43	C	124	GLY	0	-0.045	-0.012	30.407	-0.002	-0.002	0.000	0.000	0.000	0.000
44	C	125	GLN	0	0.008	-0.012	29.357	-0.008	-0.008	0.000	0.000	0.000	0.000
45	C	126	ARG	1	0.803	0.878	28.420	-0.042	-0.042	0.000	0.000	0.000	0.000
46	C	127	VAL	0	-0.029	-0.003	22.850	0.002	0.002	0.000	0.000	0.000	0.000
47	C	128	ASP	-1	-0.818	-0.903	24.429	0.045	0.045	0.000	0.000	0.000	0.000
48	C	129	HIS	0	-0.008	-0.018	20.793	0.000	0.000	0.000	0.000	0.000	0.000
49	C	130	HIS	0	-0.002	-0.004	18.653	0.043	0.043	0.000	0.000	0.000	0.000
50	C	131	LYS	1	0.871	0.947	12.479	-0.169	-0.169	0.000	0.000	0.000	0.000
51	C	132	TRP	0	-0.049	-0.053	11.093	0.031	0.031	0.000	0.000	0.000	0.000
52	C	133	VAL	0	-0.051	-0.025	15.862	0.030	0.030	0.000	0.000	0.000	0.000
53	C	134	ILE	0	0.016	0.012	13.456	-0.002	-0.002	0.000	0.000	0.000	0.000
54	C	135	GLN	0	0.063	0.038	16.856	-0.006	-0.006	0.000	0.000	0.000	0.000
55	C	136	GLU	-1	-0.812	-0.896	15.632	0.127	0.127	0.000	0.000	0.000	0.000
56	C	137	GLU	-1	-0.785	-0.877	17.657	0.342	0.342	0.000	0.000	0.000	0.000
57	C	138	ILE	0	0.009	0.005	20.694	0.002	0.002	0.000	0.000	0.000	0.000
58	C	139	LYS	1	0.776	0.864	23.713	-0.084	-0.084	0.000	0.000	0.000	0.000
59	C	140	ASP	-1	-0.878	-0.935	27.233	0.059	0.059	0.000	0.000	0.000	0.000
60	C	141	ALA	0	0.023	0.029	24.101	-0.008	-0.008	0.000	0.000	0.000	0.000
61	C	142	GLY	0	0.005	0.005	25.190	-0.010	-0.010	0.000	0.000	0.000	0.000
62	C	143	ASP	-1	-0.892	-0.945	22.463	0.025	0.025	0.000	0.000	0.000	0.000
63	C	144	LYS	1	0.888	0.961	23.197	-0.017	-0.017	0.000	0.000	0.000	0.000
64	C	145	THR	0	-0.003	0.001	20.931	0.004	0.004	0.000	0.000	0.000	0.000
65	C	146	LEU	0	-0.061	-0.026	22.958	-0.002	-0.002	0.000	0.000	0.000	0.000
66	C	147	GLN	0	-0.022	-0.019	23.781	-0.015	-0.015	0.000	0.000	0.000	0.000
67	C	148	PRO	0	-0.020	-0.023	23.834	0.009	0.009	0.000	0.000	0.000	0.000
68	C	149	GLY	0	0.002	0.007	26.151	-0.006	-0.006	0.000	0.000	0.000	0.000
69	C	150	ASP	-1	-0.872	-0.921	27.366	0.010	0.010	0.000	0.000	0.000	0.000
70	C	151	GLN	0	-0.033	-0.029	28.592	0.004	0.004	0.000	0.000	0.000	0.000
71	C	152	VAL	0	0.000	0.005	25.514	-0.002	-0.002	0.000	0.000	0.000	0.000
72	C	153	ILE	0	-0.005	0.000	28.639	0.002	0.002	0.000	0.000	0.000	0.000
73	C	154	LEU	0	0.013	0.016	23.043	0.005	0.005	0.000	0.000	0.000	0.000
74	C	155	GLU	-1	-0.798	-0.891	23.754	0.109	0.109	0.000	0.000	0.000	0.000
75	C	156	ALA	0	0.017	0.020	20.297	0.010	0.010	0.000	0.000	0.000	0.000
76	C	157	SER	0	-0.013	-0.020	21.424	-0.018	-0.018	0.000	0.000	0.000	0.000
77	C	158	HIS	1	0.776	0.867	17.302	-0.325	-0.325	0.000	0.000	0.000	0.000
78	C	159	MET	0	0.021	0.025	20.068	0.023	0.023	0.000	0.000	0.000	0.000
79	C	160	LYS	1	0.952	0.958	23.150	-0.185	-0.185	0.000	0.000	0.000	0.000
80	C	161	GLY	0	0.033	0.026	26.837	-0.004	-0.004	0.000	0.000	0.000	0.000
81	C	162	MET	0	-0.024	0.031	20.069	0.001	0.001	0.000	0.000	0.000	0.000
82	C	163	LYS	1	0.840	0.903	25.718	-0.149	-0.149	0.000	0.000	0.000	0.000
83	C	164	GLY	0	-0.014	-0.014	26.941	-0.007	-0.007	0.000	0.000	0.000	0.000
84	C	165	ALA	0	-0.029	-0.005	27.359	-0.010	-0.010	0.000	0.000	0.000	0.000
85	C	166	THR	0	-0.010	-0.018	28.598	-0.001	-0.001	0.000	0.000	0.000	0.000
86	C	167	ALA	0	-0.049	-0.036	25.697	0.003	0.003	0.000	0.000	0.000	0.000
87	C	168	GLU	-1	-0.809	-0.872	27.609	0.027	0.027	0.000	0.000	0.000	0.000
88	C	169	ILE	0	-0.021	-0.011	22.796	0.014	0.014	0.000	0.000	0.000	0.000
89	C	170	ASP	-1	-0.736	-0.847	22.469	0.049	0.049	0.000	0.000	0.000	0.000
90	C	171	SER	0	-0.044	-0.038	20.120	-0.019	-0.019	0.000	0.000	0.000	0.000
91	C	172	ALA	0	0.017	0.001	19.322	0.026	0.026	0.000	0.000	0.000	0.000
92	C	173	GLU	-1	-0.867	-0.927	12.575	-0.131	-0.131	0.000	0.000	0.000	0.000
93	C	174	LYS	1	0.813	0.908	12.731	0.313	0.313	0.000	0.000	0.000	0.000
94	C	175	THR	0	-0.030	-0.029	10.736	-0.096	-0.096	0.000	0.000	0.000	0.000
95	C	176	THR	0	-0.015	-0.015	6.652	-0.057	-0.057	0.000	0.000	0.000	0.000
96	C	177	VAL	0	-0.026	0.000	7.512	0.192	0.192	0.000	0.000	0.000	0.000
97	C	178	TYR	0	-0.044	-0.061	2.612	-1.371	0.535	2.858	-1.208	-3.555	-0.011
98	C	179	MET	0	-0.071	-0.021	7.085	-0.251	-0.251	0.000	0.000	0.000	0.000
99	C	180	VAL	0	-0.007	-0.007	6.872	0.329	0.329	0.000	0.000	0.000	0.000
100	C	181	ASP	-1	-0.760	-0.853	9.532	0.324	0.324	0.000	0.000	0.000	0.000
101	C	182	TYR	0	-0.009	-0.018	11.363	0.123	0.123	0.000	0.000	0.000	0.000
102	C	183	THR	0	-0.043	-0.025	13.394	-0.095	-0.095	0.000	0.000	0.000	0.000
103	C	184	SER	0	-0.013	-0.012	15.748	0.000	0.000	0.000	0.000	0.000	0.000
104	C	185	THR	0	0.025	0.000	15.317	-0.033	-0.033	0.000	0.000	0.000	0.000
105	C	186	THR	0	-0.036	-0.025	18.071	-0.026	-0.026	0.000	0.000	0.000	0.000
106	C	187	SER	0	-0.061	-0.051	20.911	-0.011	-0.011	0.000	0.000	0.000	0.000
107	C	188	GLY	0	0.009	0.018	20.961	-0.009	-0.009	0.000	0.000	0.000	0.000
108	C	189	GLU	-1	-0.891	-0.905	20.162	0.265	0.265	0.000	0.000	0.000	0.000
109	C	190	LYS	1	0.931	0.960	18.500	-0.249	-0.249	0.000	0.000	0.000	0.000
110	C	191	VAL	0	0.048	0.026	15.436	-0.008	-0.008	0.000	0.000	0.000	0.000
111	C	192	LYS	1	0.795	0.877	15.759	-0.447	-0.447	0.000	0.000	0.000	0.000
112	C	193	ASN	0	-0.002	0.007	13.041	0.026	0.026	0.000	0.000	0.000	0.000
113	C	194	HIS	0	0.033	0.000	12.035	-0.086	-0.086	0.000	0.000	0.000	0.000
114	C	195	LYS	1	0.836	0.926	11.890	-0.237	-0.237	0.000	0.000	0.000	0.000
115	C	196	TRP	0	-0.028	-0.042	10.910	-0.099	-0.099	0.000	0.000	0.000	0.000
116	C	197	VAL	0	-0.065	-0.031	6.278	-0.219	-0.219	0.000	0.000	0.000	0.000
117	C	198	THR	0	0.051	0.016	7.003	0.387	0.387	0.000	0.000	0.000	0.000
118	C	199	GLU	-1	-0.811	-0.908	2.241	-11.732	-9.185	4.502	-2.349	-4.700	-0.022
119	C	200	ASP	-1	-0.831	-0.897	3.988	-1.823	-1.646	0.002	0.079	-0.259	0.000
120	C	201	GLU	-1	-0.841	-0.897	6.335	0.380	0.380	0.000	0.000	0.000	0.000
121	C	202	LEU	0	-0.045	-0.023	2.475	-0.532	-0.775	3.681	-0.731	-2.707	0.003
122	C	203	LEU	0	0.005	0.004	3.675	-1.283	-0.837	0.027	-0.122	-0.351	-0.001
123	C	204	GLU	-1	-0.810	-0.895	2.207	-9.757	-5.560	3.749	-2.985	-4.961	-0.036
124	C	205	HIS	0	-0.012	0.001	4.845	0.020	0.062	-0.001	-0.007	-0.035	0.000

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