FMO DATABASE

FMODB ID: R9NK8

Calculation Name: 4BL6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4BL6

Chain ID: A

ChEMBL ID:

UniProt ID: P16568

Base Structure: X-ray

Registration Date: 2023-06-21

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	82
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-378727.39686
FMO2-HF: Nuclear repulsion	344560.414762
FMO2-HF: Total energy	-34166.982098
FMO2-MP2: Total energy	-34263.726392

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:661:ILE)

Summations of interaction energy for fragment #1(A:661:ILE)

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.
-0.938	1.21	0.007	-0.857	-1.298	0.001

Interaction energy analysis for fragmet #1(A:661:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.030 / q_NPA : 0.000

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	A	663	VAL	0	-0.006	-0.005	3.646	-0.436	1.080	0.003	-0.689	-0.830	0.002
4	A	664	SER	0	0.004	0.011	3.523	0.306	0.598	0.002	-0.067	-0.227	0.000
5	A	665	ASP	-1	-0.789	-0.888	3.892	-0.433	-0.121	0.003	-0.101	-0.214	-0.001
6	A	666	THR	0	0.044	0.031	5.169	0.482	0.510	-0.001	0.000	-0.027	0.000
7	A	667	MET	0	0.018	0.021	5.145	0.142	0.142	0.000	0.000	0.000	0.000
8	A	668	SER	0	-0.062	-0.059	5.266	0.257	0.257	0.000	0.000	0.000	0.000
9	A	669	LYS	1	0.888	0.932	6.947	0.160	0.160	0.000	0.000	0.000	0.000
10	A	670	LEU	0	0.041	0.016	10.145	0.035	0.035	0.000	0.000	0.000	0.000
11	A	671	ARG	1	0.928	0.956	8.050	-1.257	-1.257	0.000	0.000	0.000	0.000
12	A	672	ASN	0	-0.031	-0.009	11.218	0.024	0.024	0.000	0.000	0.000	0.000
13	A	673	GLU	-1	-0.800	-0.897	12.947	0.133	0.133	0.000	0.000	0.000	0.000
14	A	674	LEU	0	-0.047	-0.019	14.831	-0.016	-0.016	0.000	0.000	0.000	0.000
15	A	675	ARG	1	0.800	0.883	14.819	-0.298	-0.298	0.000	0.000	0.000	0.000
16	A	676	LEU	0	0.027	0.019	17.060	-0.023	-0.023	0.000	0.000	0.000	0.000
17	A	677	LEU	0	0.046	0.017	19.240	-0.016	-0.016	0.000	0.000	0.000	0.000
18	A	678	LYS	1	0.857	0.933	18.903	-0.230	-0.230	0.000	0.000	0.000	0.000
19	A	679	GLU	-1	-0.810	-0.893	19.577	0.224	0.224	0.000	0.000	0.000	0.000
20	A	680	ASP	-1	-0.853	-0.916	23.341	0.096	0.096	0.000	0.000	0.000	0.000
21	A	681	ALA	0	-0.038	-0.016	24.920	-0.011	-0.011	0.000	0.000	0.000	0.000
22	A	682	ALA	0	0.010	0.015	26.156	-0.010	-0.010	0.000	0.000	0.000	0.000
23	A	683	THR	0	0.011	0.005	26.990	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	684	PHE	0	0.007	-0.015	27.836	-0.009	-0.009	0.000	0.000	0.000	0.000
25	A	685	SER	0	-0.084	-0.042	30.189	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	686	SER	0	-0.020	-0.017	31.603	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	687	LEU	0	0.022	0.012	32.701	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	688	ARG	1	0.949	0.975	33.712	-0.069	-0.069	0.000	0.000	0.000	0.000
29	A	689	ALA	0	0.008	0.006	36.680	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	690	MET	0	0.006	0.029	38.186	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	691	PHE	0	-0.006	-0.024	38.203	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	692	ALA	0	0.016	0.013	41.261	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	693	ALA	0	0.023	0.007	42.610	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	694	ARG	1	0.871	0.921	42.552	-0.045	-0.045	0.000	0.000	0.000	0.000
35	A	695	CYS	0	-0.055	-0.020	45.384	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	696	GLU	-1	-0.879	-0.937	47.427	0.037	0.037	0.000	0.000	0.000	0.000
37	A	697	GLU	-1	-0.870	-0.896	48.842	0.035	0.035	0.000	0.000	0.000	0.000
38	A	698	TYR	0	-0.014	-0.022	47.780	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	699	VAL	0	0.010	0.006	52.016	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	700	THR	0	-0.008	-0.015	52.789	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	701	GLN	0	-0.084	-0.062	52.823	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	702	VAL	0	-0.018	-0.006	56.370	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	703	ASP	-1	-0.865	-0.909	57.987	0.025	0.025	0.000	0.000	0.000	0.000
44	A	704	ASP	-1	-0.854	-0.915	59.343	0.025	0.025	0.000	0.000	0.000	0.000
45	A	705	LEU	0	0.014	0.007	60.747	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	706	ASN	0	-0.083	-0.055	61.733	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	707	ARG	1	0.790	0.852	62.502	-0.025	-0.025	0.000	0.000	0.000	0.000
48	A	708	GLN	0	-0.079	-0.047	62.915	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	709	LEU	0	-0.031	-0.012	66.776	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	710	GLU	-1	-0.851	-0.904	67.343	0.020	0.020	0.000	0.000	0.000	0.000
51	A	711	ALA	0	0.002	0.006	69.977	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	712	ALA	0	0.036	0.023	71.232	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	713	GLU	-1	-0.853	-0.942	72.823	0.014	0.014	0.000	0.000	0.000	0.000
54	A	714	GLU	-1	-0.906	-0.920	74.544	0.016	0.016	0.000	0.000	0.000	0.000
55	A	715	GLU	-1	-0.864	-0.929	74.767	0.017	0.017	0.000	0.000	0.000	0.000
56	A	716	LYS	1	0.834	0.914	75.917	-0.016	-0.016	0.000	0.000	0.000	0.000
57	A	717	LYS	1	0.865	0.933	78.013	-0.015	-0.015	0.000	0.000	0.000	0.000
58	A	718	THR	0	-0.005	-0.028	80.484	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	719	LEU	0	0.022	0.006	80.306	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	720	ASN	0	-0.025	-0.007	82.961	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	721	GLN	0	-0.036	-0.020	83.774	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	722	LEU	0	0.029	0.012	85.487	0.000	0.000	0.000	0.000	0.000	0.000
63	A	723	LEU	0	-0.011	0.010	86.367	0.000	0.000	0.000	0.000	0.000	0.000
64	A	724	ARG	1	0.892	0.935	85.673	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	725	LEU	0	0.017	0.023	91.013	0.000	0.000	0.000	0.000	0.000	0.000
66	A	726	ALA	0	0.036	0.016	92.260	0.000	0.000	0.000	0.000	0.000	0.000
67	A	727	VAL	0	-0.006	-0.006	93.529	0.000	0.000	0.000	0.000	0.000	0.000
68	A	728	GLN	0	-0.017	-0.018	94.482	0.000	0.000	0.000	0.000	0.000	0.000
69	A	729	GLN	0	0.008	0.005	95.725	0.000	0.000	0.000	0.000	0.000	0.000
70	A	730	LYS	1	0.937	0.972	98.053	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	731	LEU	0	-0.044	-0.035	98.724	0.000	0.000	0.000	0.000	0.000	0.000
72	A	732	ALA	0	0.006	0.008	101.359	0.000	0.000	0.000	0.000	0.000	0.000
73	A	733	LEU	0	-0.031	-0.018	100.751	0.000	0.000	0.000	0.000	0.000	0.000
74	A	734	THR	0	-0.069	-0.040	103.752	0.000	0.000	0.000	0.000	0.000	0.000
75	A	735	GLN	0	0.016	0.023	105.670	0.000	0.000	0.000	0.000	0.000	0.000
76	A	736	ARG	1	0.869	0.924	107.160	-0.008	-0.008	0.000	0.000	0.000	0.000
77	A	737	LEU	0	-0.013	-0.008	107.326	0.000	0.000	0.000	0.000	0.000	0.000
78	A	738	GLU	-1	-0.796	-0.911	107.871	0.008	0.008	0.000	0.000	0.000	0.000
79	A	739	GLU	-1	-0.914	-0.958	111.817	0.007	0.007	0.000	0.000	0.000	0.000
80	A	740	MET	0	-0.148	-0.072	113.206	0.000	0.000	0.000	0.000	0.000	0.000
81	A	741	GLU	-1	-0.903	-0.926	114.549	0.007	0.007	0.000	0.000	0.000	0.000
82	A	742	MET	0	-0.133	-0.052	115.724	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:661:ILE)