FMO DATABASE

FMODB ID: 9GNQ2

Calculation Name: 4LBI-C-Xray319

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4LBI

Chain ID: C

ChEMBL ID:

UniProt ID: Q45075

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	95
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-653960.827382
FMO2-HF: Nuclear repulsion	617330.077001
FMO2-HF: Total energy	-36630.750381
FMO2-MP2: Total energy	-36737.803789

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:1:MET )

Summations of interaction energy for fragment #1(C:1: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.
-148.836	-138.279	12.509	-11.578	-11.487	-0.123

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.786 / q_NPA : 0.883

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	3	PHE	0	0.035	0.011	2.640	4.575	7.058	0.247	-1.026	-1.703	-0.004
4	C	4	LEU	0	-0.022	-0.002	6.568	1.864	1.864	0.000	0.000	0.000	0.000
5	C	5	ILE	0	0.012	0.005	9.319	0.504	0.504	0.000	0.000	0.000	0.000
6	C	6	TYR	0	0.028	0.009	12.229	1.323	1.323	0.000	0.000	0.000	0.000
7	C	7	ARG	1	0.886	0.930	15.580	19.281	19.281	0.000	0.000	0.000	0.000
8	C	8	LYS	1	0.911	0.969	18.656	13.081	13.081	0.000	0.000	0.000	0.000
9	C	9	ASP	-1	-0.695	-0.842	22.412	-12.781	-12.781	0.000	0.000	0.000	0.000
10	C	10	ARG	1	0.922	0.964	25.227	10.877	10.877	0.000	0.000	0.000	0.000
11	C	11	PRO	0	0.010	0.000	27.865	0.125	0.125	0.000	0.000	0.000	0.000
12	C	12	GLY	0	0.016	-0.001	31.011	0.179	0.179	0.000	0.000	0.000	0.000
13	C	13	SER	0	-0.016	-0.011	28.953	0.145	0.145	0.000	0.000	0.000	0.000
14	C	14	LEU	0	0.047	0.033	29.871	-0.234	-0.234	0.000	0.000	0.000	0.000
15	C	15	GLN	0	0.003	-0.007	30.784	-0.065	-0.065	0.000	0.000	0.000	0.000
16	C	16	VAL	0	0.035	0.025	27.672	-0.049	-0.049	0.000	0.000	0.000	0.000
17	C	17	ARG	1	0.808	0.877	22.315	12.896	12.896	0.000	0.000	0.000	0.000
18	C	18	ILE	0	-0.012	-0.016	27.734	-0.281	-0.281	0.000	0.000	0.000	0.000
19	C	19	ASP	-1	-0.874	-0.931	30.006	-9.743	-9.743	0.000	0.000	0.000	0.000
20	C	20	ASN	0	-0.090	-0.062	25.791	-0.175	-0.175	0.000	0.000	0.000	0.000
21	C	21	TYR	0	-0.003	0.000	23.037	-0.658	-0.658	0.000	0.000	0.000	0.000
22	C	22	ALA	0	0.035	0.020	24.417	-0.536	-0.536	0.000	0.000	0.000	0.000
23	C	23	ALA	0	0.053	0.022	24.558	-0.428	-0.428	0.000	0.000	0.000	0.000
24	C	24	HIS	1	0.831	0.907	18.073	15.677	15.677	0.000	0.000	0.000	0.000
25	C	25	LEU	0	-0.001	-0.015	19.910	-1.009	-1.009	0.000	0.000	0.000	0.000
26	C	26	ALA	0	-0.007	0.003	20.441	-0.522	-0.522	0.000	0.000	0.000	0.000
27	C	27	TYR	0	-0.069	-0.066	15.084	-0.324	-0.324	0.000	0.000	0.000	0.000
28	C	28	LEU	0	-0.016	-0.018	14.705	-1.158	-1.158	0.000	0.000	0.000	0.000
29	C	29	GLU	-1	-0.927	-0.944	15.699	-17.266	-17.266	0.000	0.000	0.000	0.000
30	C	30	PRO	0	-0.027	-0.013	15.923	-0.613	-0.613	0.000	0.000	0.000	0.000
31	C	31	LEU	0	-0.025	-0.011	11.544	-1.170	-1.170	0.000	0.000	0.000	0.000
32	C	32	LYS	1	0.993	1.006	11.916	15.707	15.707	0.000	0.000	0.000	0.000
33	C	33	ALA	0	-0.025	-0.024	11.647	-0.670	-0.670	0.000	0.000	0.000	0.000
34	C	34	LYS	1	0.931	0.981	5.208	48.037	48.037	0.000	0.000	0.000	0.000
35	C	35	ILE	0	-0.008	-0.002	7.998	-3.641	-3.641	0.000	0.000	0.000	0.000
36	C	36	GLN	0	0.032	0.035	6.650	4.517	4.517	0.000	0.000	0.000	0.000
37	C	37	VAL	0	0.009	0.003	10.832	2.449	2.449	0.000	0.000	0.000	0.000
38	C	38	GLY	0	0.000	-0.010	13.490	-1.346	-1.346	0.000	0.000	0.000	0.000
39	C	39	GLY	0	-0.008	0.010	16.091	0.939	0.939	0.000	0.000	0.000	0.000
40	C	40	PRO	0	0.001	0.005	19.534	-0.569	-0.569	0.000	0.000	0.000	0.000
41	C	41	THR	0	-0.010	-0.002	20.899	-0.059	-0.059	0.000	0.000	0.000	0.000
42	C	42	LEU	0	0.018	-0.003	23.324	0.258	0.258	0.000	0.000	0.000	0.000
43	C	43	GLY	0	-0.024	-0.012	27.067	-0.044	-0.044	0.000	0.000	0.000	0.000
44	C	44	ALA	0	-0.039	-0.017	30.057	0.021	0.021	0.000	0.000	0.000	0.000
45	C	45	GLY	0	-0.008	0.004	33.322	0.073	0.073	0.000	0.000	0.000	0.000
46	C	46	THR	0	-0.008	-0.022	32.865	-0.186	-0.186	0.000	0.000	0.000	0.000
47	C	47	GLY	0	0.000	0.025	32.932	-0.065	-0.065	0.000	0.000	0.000	0.000
48	C	48	THR	0	-0.008	-0.018	28.830	-0.263	-0.263	0.000	0.000	0.000	0.000
49	C	49	ASP	-1	-0.914	-0.949	29.621	-9.885	-9.885	0.000	0.000	0.000	0.000
50	C	50	ASP	-1	-0.842	-0.931	29.136	-11.146	-11.146	0.000	0.000	0.000	0.000
51	C	51	LYS	1	0.884	0.937	30.026	8.797	8.797	0.000	0.000	0.000	0.000
52	C	52	ASP	-1	-0.877	-0.937	30.345	-9.717	-9.717	0.000	0.000	0.000	0.000
53	C	53	MET	0	-0.071	-0.022	25.734	-0.602	-0.602	0.000	0.000	0.000	0.000
54	C	54	THR	0	-0.025	-0.009	26.000	0.078	0.078	0.000	0.000	0.000	0.000
55	C	55	GLY	0	0.031	0.005	22.538	-0.011	-0.011	0.000	0.000	0.000	0.000
56	C	56	SER	0	-0.063	-0.026	18.464	0.275	0.275	0.000	0.000	0.000	0.000
57	C	57	PHE	0	0.004	0.010	13.539	-0.421	-0.421	0.000	0.000	0.000	0.000
58	C	58	LEU	0	0.004	-0.009	12.191	0.450	0.450	0.000	0.000	0.000	0.000
59	C	59	ILE	0	-0.004	0.012	8.608	-0.600	-0.600	0.000	0.000	0.000	0.000
60	C	60	MET	0	-0.018	-0.007	7.407	1.982	1.982	0.000	0.000	0.000	0.000
61	C	61	GLU	-1	-0.950	-0.991	2.059	-79.187	-77.233	1.668	-1.710	-1.913	-0.016
62	C	62	ALA	0	0.020	0.016	2.672	9.932	11.442	0.060	-0.695	-0.875	-0.004
63	C	63	GLU	-1	-0.897	-0.950	1.788	-123.785	-122.317	10.142	-6.770	-4.839	-0.089
64	C	64	SER	0	-0.036	-0.024	2.797	2.108	4.339	0.338	-1.162	-1.407	-0.012
65	C	65	TRP	0	0.053	0.001	4.749	-1.076	-0.911	0.000	-0.001	-0.164	0.000
66	C	66	ASP	-1	-0.892	-0.929	6.960	-23.394	-23.394	0.000	0.000	0.000	0.000
67	C	67	GLU	-1	-0.906	-0.956	6.633	-42.389	-42.389	0.000	0.000	0.000	0.000
68	C	68	VAL	0	-0.029	-0.020	5.899	2.019	2.019	0.000	0.000	0.000	0.000
69	C	69	HIS	0	0.045	0.001	8.424	2.221	2.221	0.000	0.000	0.000	0.000
70	C	70	SER	0	0.005	0.018	11.495	2.401	2.401	0.000	0.000	0.000	0.000
71	C	71	PHE	0	-0.015	-0.004	10.821	1.479	1.479	0.000	0.000	0.000	0.000
72	C	72	VAL	0	0.011	0.019	12.024	1.495	1.495	0.000	0.000	0.000	0.000
73	C	73	GLU	-1	-0.923	-0.935	14.413	-16.088	-16.088	0.000	0.000	0.000	0.000
74	C	74	ASN	0	-0.047	-0.029	16.094	2.003	2.003	0.000	0.000	0.000	0.000
75	C	75	ASP	-1	-0.770	-0.841	17.134	-16.513	-16.513	0.000	0.000	0.000	0.000
76	C	76	PRO	0	-0.002	-0.012	18.754	0.747	0.747	0.000	0.000	0.000	0.000
77	C	77	PHE	0	-0.004	-0.017	20.745	0.559	0.559	0.000	0.000	0.000	0.000
78	C	78	THR	0	-0.060	-0.050	18.042	0.590	0.590	0.000	0.000	0.000	0.000
79	C	79	LYS	1	0.933	0.968	21.254	13.705	13.705	0.000	0.000	0.000	0.000
80	C	80	ALA	0	-0.009	0.012	23.881	0.557	0.557	0.000	0.000	0.000	0.000
81	C	81	GLY	0	-0.021	-0.001	24.758	0.459	0.459	0.000	0.000	0.000	0.000
82	C	82	LEU	0	-0.056	-0.017	23.392	0.393	0.393	0.000	0.000	0.000	0.000
83	C	83	PHE	0	-0.018	-0.023	19.668	0.071	0.071	0.000	0.000	0.000	0.000
84	C	84	ALA	0	-0.011	0.002	23.267	0.222	0.222	0.000	0.000	0.000	0.000
85	C	85	ALA	0	-0.031	-0.008	21.362	0.073	0.073	0.000	0.000	0.000	0.000
86	C	86	THR	0	0.040	0.004	15.438	-0.386	-0.386	0.000	0.000	0.000	0.000
87	C	87	ILE	0	-0.022	-0.002	14.005	0.347	0.347	0.000	0.000	0.000	0.000
88	C	88	VAL	0	0.003	0.002	8.957	-0.662	-0.662	0.000	0.000	0.000	0.000
89	C	89	GLU	-1	-0.912	-0.948	9.488	-20.637	-20.637	0.000	0.000	0.000	0.000
90	C	90	ARG	1	0.946	0.989	3.600	28.549	29.295	0.054	-0.214	-0.586	0.002
91	C	91	TRP	0	0.011	-0.001	5.127	3.149	3.149	0.000	0.000	0.000	0.000
92	C	92	LYS	1	0.924	0.954	5.451	18.439	18.439	0.000	0.000	0.000	0.000
93	C	93	HIS	0	0.014	-0.007	7.417	4.639	4.639	0.000	0.000	0.000	0.000
94	C	94	GLY	0	-0.031	-0.015	10.221	-0.006	-0.006	0.000	0.000	0.000	0.000
95	C	95	NME	0	-0.001	0.005	12.526	1.257	1.257	0.000	0.000	0.000	0.000

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