FMO DATABASE

FMODB ID: ZYJYN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1005938.251724
FMO2-HF: Nuclear repulsion	957226.139332
FMO2-HF: Total energy	-48712.112393
FMO2-MP2: Total energy	-48851.356384

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.
-33.672	-19.672	12.968	-8.481	-18.485	-0.049

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 : -0.001 / q_NPA : 0.016

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	0.021	0.013	3.876	-0.326	1.896	-0.018	-1.237	-0.966	0.003
4	C	85	GLY	0	-0.010	-0.008	6.726	-0.137	-0.137	0.000	0.000	0.000	0.000
5	C	86	SER	0	-0.025	-0.011	2.676	-2.131	-0.487	1.337	-1.213	-1.767	-0.008
6	C	87	GLN	0	0.002	0.019	4.575	0.286	0.388	-0.001	-0.015	-0.085	0.000
7	C	88	VAL	0	0.026	0.007	2.898	-1.504	-0.788	1.116	-0.312	-1.520	0.003
8	C	89	ILE	0	-0.017	0.000	5.354	0.065	0.065	0.000	0.000	0.000	0.000
9	C	90	ILE	0	0.000	0.011	5.982	-0.175	-0.175	0.000	0.000	0.000	0.000
10	C	91	ASN	0	-0.002	-0.004	7.317	-0.096	-0.096	0.000	0.000	0.000	0.000
11	C	92	THR	0	0.059	0.017	8.850	-0.069	-0.069	0.000	0.000	0.000	0.000
12	C	93	SER	0	-0.043	-0.027	11.290	0.046	0.046	0.000	0.000	0.000	0.000
13	C	94	HIS	1	0.835	0.926	11.900	-0.441	-0.441	0.000	0.000	0.000	0.000
14	C	95	MET	0	0.053	0.019	15.553	-0.026	-0.026	0.000	0.000	0.000	0.000
15	C	96	LYS	1	0.953	0.959	16.558	-0.079	-0.079	0.000	0.000	0.000	0.000
16	C	97	GLY	0	0.025	0.018	17.688	0.019	0.019	0.000	0.000	0.000	0.000
17	C	98	MET	0	0.038	0.057	11.422	-0.006	-0.006	0.000	0.000	0.000	0.000
18	C	99	LYS	1	0.882	0.934	11.592	0.152	0.152	0.000	0.000	0.000	0.000
19	C	100	GLY	0	-0.043	-0.024	11.257	-0.024	-0.024	0.000	0.000	0.000	0.000
20	C	101	ALA	0	-0.013	0.006	12.111	-0.023	-0.023	0.000	0.000	0.000	0.000
21	C	102	GLU	-1	-0.928	-0.957	10.017	0.298	0.298	0.000	0.000	0.000	0.000
22	C	103	ALA	0	-0.045	-0.040	7.906	-0.007	-0.007	0.000	0.000	0.000	0.000
23	C	104	THR	0	-0.012	0.000	7.762	0.054	0.054	0.000	0.000	0.000	0.000
24	C	105	VAL	0	-0.005	0.001	3.451	-0.896	-0.252	0.135	-0.180	-0.599	0.002
25	C	106	THR	0	-0.042	-0.042	6.705	-0.441	-0.441	0.000	0.000	0.000	0.000
26	C	107	GLY	0	-0.016	-0.019	8.591	-0.270	-0.270	0.000	0.000	0.000	0.000
27	C	108	ALA	0	0.010	0.004	5.961	0.372	0.372	0.000	0.000	0.000	0.000
28	C	109	TYR	0	-0.027	-0.012	7.642	-0.069	-0.069	0.000	0.000	0.000	0.000
29	C	110	ASP	-1	-0.832	-0.894	9.771	-0.565	-0.565	0.000	0.000	0.000	0.000
30	C	111	THR	0	-0.067	-0.064	11.350	0.072	0.072	0.000	0.000	0.000	0.000
31	C	112	THR	0	-0.036	-0.012	13.998	-0.074	-0.074	0.000	0.000	0.000	0.000
32	C	113	ALA	0	-0.013	-0.006	13.232	0.057	0.057	0.000	0.000	0.000	0.000
33	C	114	TYR	0	0.004	-0.022	15.387	-0.053	-0.053	0.000	0.000	0.000	0.000
34	C	115	VAL	0	-0.090	-0.020	17.409	0.045	0.045	0.000	0.000	0.000	0.000
35	C	116	VAL	0	0.013	0.017	19.526	-0.014	-0.014	0.000	0.000	0.000	0.000
36	C	117	SER	0	0.047	0.031	22.681	0.015	0.015	0.000	0.000	0.000	0.000
37	C	118	TYR	0	0.001	-0.018	22.788	-0.003	-0.003	0.000	0.000	0.000	0.000
38	C	119	THR	0	0.032	0.014	27.820	0.003	0.003	0.000	0.000	0.000	0.000
39	C	120	PRO	0	-0.034	-0.001	27.722	0.001	0.001	0.000	0.000	0.000	0.000
40	C	121	THR	0	0.012	-0.006	29.884	-0.005	-0.005	0.000	0.000	0.000	0.000
41	C	122	ASN	0	-0.035	-0.030	30.154	-0.005	-0.005	0.000	0.000	0.000	0.000
42	C	123	GLY	0	0.018	0.016	33.382	0.000	0.000	0.000	0.000	0.000	0.000
43	C	124	GLY	0	-0.050	-0.008	30.625	-0.003	-0.003	0.000	0.000	0.000	0.000
44	C	125	GLN	0	0.011	-0.008	29.433	-0.009	-0.009	0.000	0.000	0.000	0.000
45	C	126	ARG	1	0.864	0.920	28.837	-0.016	-0.016	0.000	0.000	0.000	0.000
46	C	127	VAL	0	-0.046	-0.021	23.142	0.001	0.001	0.000	0.000	0.000	0.000
47	C	128	ASP	-1	-0.853	-0.920	25.005	0.013	0.013	0.000	0.000	0.000	0.000
48	C	129	HIS	0	-0.022	-0.026	21.300	-0.004	-0.004	0.000	0.000	0.000	0.000
49	C	130	HIS	0	-0.019	-0.017	18.299	0.029	0.029	0.000	0.000	0.000	0.000
50	C	131	LYS	1	0.873	0.959	12.675	-0.052	-0.052	0.000	0.000	0.000	0.000
51	C	132	TRP	0	-0.005	-0.048	11.140	0.014	0.014	0.000	0.000	0.000	0.000
52	C	133	VAL	0	-0.061	-0.025	15.832	0.045	0.045	0.000	0.000	0.000	0.000
53	C	134	ILE	0	0.031	0.019	13.362	-0.018	-0.018	0.000	0.000	0.000	0.000
54	C	135	GLN	0	0.051	0.032	16.765	-0.004	-0.004	0.000	0.000	0.000	0.000
55	C	136	GLU	-1	-0.818	-0.898	16.113	0.089	0.089	0.000	0.000	0.000	0.000
56	C	137	GLU	-1	-0.808	-0.894	17.593	0.305	0.305	0.000	0.000	0.000	0.000
57	C	138	ILE	0	-0.007	0.003	20.738	0.001	0.001	0.000	0.000	0.000	0.000
58	C	139	LYS	1	0.794	0.883	23.634	-0.070	-0.070	0.000	0.000	0.000	0.000
59	C	140	ASP	-1	-0.895	-0.947	27.014	0.044	0.044	0.000	0.000	0.000	0.000
60	C	141	ALA	0	0.017	0.028	23.697	-0.008	-0.008	0.000	0.000	0.000	0.000
61	C	142	GLY	0	-0.008	-0.005	24.938	-0.011	-0.011	0.000	0.000	0.000	0.000
62	C	143	ASP	-1	-0.902	-0.943	22.294	0.010	0.010	0.000	0.000	0.000	0.000
63	C	144	LYS	1	0.882	0.950	23.264	0.000	0.000	0.000	0.000	0.000	0.000
64	C	145	THR	0	-0.014	-0.003	20.937	0.003	0.003	0.000	0.000	0.000	0.000
65	C	146	LEU	0	-0.036	-0.023	22.772	0.002	0.002	0.000	0.000	0.000	0.000
66	C	147	GLN	0	-0.027	-0.018	23.640	-0.017	-0.017	0.000	0.000	0.000	0.000
67	C	148	PRO	0	-0.001	-0.013	23.987	0.010	0.010	0.000	0.000	0.000	0.000
68	C	149	GLY	0	-0.012	0.001	26.304	-0.005	-0.005	0.000	0.000	0.000	0.000
69	C	150	ASP	-1	-0.863	-0.917	27.317	-0.011	-0.011	0.000	0.000	0.000	0.000
70	C	151	GLN	0	-0.026	-0.018	28.555	0.002	0.002	0.000	0.000	0.000	0.000
71	C	152	VAL	0	0.003	0.000	25.210	0.000	0.000	0.000	0.000	0.000	0.000
72	C	153	ILE	0	-0.003	0.004	28.332	0.004	0.004	0.000	0.000	0.000	0.000
73	C	154	LEU	0	0.025	0.028	22.975	0.005	0.005	0.000	0.000	0.000	0.000
74	C	155	GLU	-1	-0.840	-0.929	24.121	0.094	0.094	0.000	0.000	0.000	0.000
75	C	156	ALA	0	0.024	0.023	20.390	0.012	0.012	0.000	0.000	0.000	0.000
76	C	157	SER	0	-0.034	-0.034	21.733	-0.017	-0.017	0.000	0.000	0.000	0.000
77	C	158	HIS	1	0.802	0.892	17.296	-0.286	-0.286	0.000	0.000	0.000	0.000
78	C	159	MET	0	0.026	0.026	20.123	0.021	0.021	0.000	0.000	0.000	0.000
79	C	160	LYS	1	0.962	0.959	23.079	-0.171	-0.171	0.000	0.000	0.000	0.000
80	C	161	GLY	0	0.013	0.019	26.764	-0.003	-0.003	0.000	0.000	0.000	0.000
81	C	162	MET	0	-0.016	0.029	20.044	0.001	0.001	0.000	0.000	0.000	0.000
82	C	163	LYS	1	0.884	0.928	25.739	-0.144	-0.144	0.000	0.000	0.000	0.000
83	C	164	GLY	0	-0.027	-0.017	26.977	-0.006	-0.006	0.000	0.000	0.000	0.000
84	C	165	ALA	0	-0.028	0.002	27.605	-0.010	-0.010	0.000	0.000	0.000	0.000
85	C	166	THR	0	-0.007	-0.016	28.689	-0.001	-0.001	0.000	0.000	0.000	0.000
86	C	167	ALA	0	-0.050	-0.033	25.700	0.002	0.002	0.000	0.000	0.000	0.000
87	C	168	GLU	-1	-0.861	-0.910	27.613	0.002	0.002	0.000	0.000	0.000	0.000
88	C	169	ILE	0	-0.026	-0.018	22.774	0.008	0.008	0.000	0.000	0.000	0.000
89	C	170	ASP	-1	-0.762	-0.891	22.598	0.006	0.006	0.000	0.000	0.000	0.000
90	C	171	SER	0	-0.056	-0.047	19.912	-0.022	-0.022	0.000	0.000	0.000	0.000
91	C	172	ALA	0	0.026	0.006	19.140	0.026	0.026	0.000	0.000	0.000	0.000
92	C	173	GLU	-1	-0.915	-0.943	12.500	-0.288	-0.288	0.000	0.000	0.000	0.000
93	C	174	LYS	1	0.960	0.983	14.294	0.326	0.326	0.000	0.000	0.000	0.000
94	C	175	THR	0	-0.039	-0.024	10.360	-0.115	-0.115	0.000	0.000	0.000	0.000
95	C	176	THR	0	0.032	0.009	6.254	-0.035	-0.035	0.000	0.000	0.000	0.000
96	C	177	VAL	0	-0.055	-0.017	7.803	0.185	0.185	0.000	0.000	0.000	0.000
97	C	178	TYR	0	-0.042	-0.061	2.682	-1.207	0.966	1.717	-0.996	-2.893	-0.010
98	C	179	MET	0	-0.080	-0.027	7.249	-0.271	-0.271	0.000	0.000	0.000	0.000
99	C	180	VAL	0	0.001	0.001	6.962	0.364	0.364	0.000	0.000	0.000	0.000
100	C	181	ASP	-1	-0.758	-0.843	9.625	0.377	0.377	0.000	0.000	0.000	0.000
101	C	182	TYR	0	0.023	-0.008	11.622	0.100	0.100	0.000	0.000	0.000	0.000
102	C	183	THR	0	-0.020	-0.010	13.612	-0.075	-0.075	0.000	0.000	0.000	0.000
103	C	184	SER	0	0.024	0.013	16.234	-0.013	-0.013	0.000	0.000	0.000	0.000
104	C	185	THR	0	0.006	-0.015	15.885	-0.025	-0.025	0.000	0.000	0.000	0.000
105	C	186	THR	0	-0.078	-0.041	18.658	-0.031	-0.031	0.000	0.000	0.000	0.000
106	C	187	SER	0	-0.026	-0.047	21.357	-0.011	-0.011	0.000	0.000	0.000	0.000
107	C	188	GLY	0	0.003	0.013	21.419	-0.011	-0.011	0.000	0.000	0.000	0.000
108	C	189	GLU	-1	-0.905	-0.906	20.572	0.259	0.259	0.000	0.000	0.000	0.000
109	C	190	LYS	1	0.913	0.943	18.784	-0.276	-0.276	0.000	0.000	0.000	0.000
110	C	191	VAL	0	0.022	0.015	15.744	-0.030	-0.030	0.000	0.000	0.000	0.000
111	C	192	LYS	1	0.814	0.877	15.528	-0.456	-0.456	0.000	0.000	0.000	0.000
112	C	193	ASN	0	-0.014	-0.002	13.196	0.025	0.025	0.000	0.000	0.000	0.000
113	C	194	HIS	0	0.017	0.007	11.814	-0.114	-0.114	0.000	0.000	0.000	0.000
114	C	195	LYS	1	0.842	0.952	11.709	-0.182	-0.182	0.000	0.000	0.000	0.000
115	C	196	TRP	0	0.004	-0.050	10.889	-0.093	-0.093	0.000	0.000	0.000	0.000
116	C	197	VAL	0	-0.083	-0.035	6.291	-0.200	-0.200	0.000	0.000	0.000	0.000
117	C	198	THR	0	0.111	0.053	7.012	0.301	0.301	0.000	0.000	0.000	0.000
118	C	199	GLU	-1	-0.800	-0.901	2.347	-13.620	-10.718	3.746	-2.202	-4.446	-0.021
119	C	200	ASP	-1	-0.899	-0.940	4.309	-2.226	-2.156	-0.001	0.118	-0.187	0.000
120	C	201	GLU	-1	-0.856	-0.912	6.396	0.290	0.290	0.000	0.000	0.000	0.000
121	C	202	LEU	0	-0.041	-0.016	2.459	-0.562	-0.535	3.181	-0.643	-2.566	0.002
122	C	203	LEU	0	-0.021	-0.016	3.868	-1.160	-0.913	0.007	-0.039	-0.215	0.000
123	C	204	GLU	-1	-0.879	-0.942	2.415	-8.842	-5.627	1.750	-1.759	-3.207	-0.020
124	C	205	HIS	0	-0.015	-0.002	5.148	0.037	0.075	-0.001	-0.003	-0.034	0.000

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