FMO DATABASE

FMODB ID: KG823

Calculation Name: 5BXZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5BXZ

Chain ID: A

ChEMBL ID:

UniProt ID: H6QM79

Base Structure: X-ray

Registration Date: 2023-09-22

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	69
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-412851.862805
FMO2-HF: Nuclear repulsion	384495.004443
FMO2-HF: Total energy	-28356.858363
FMO2-MP2: Total energy	-28437.836732

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:3:PRO)

Summations of interaction energy for fragment #1(A:3:PRO)

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.
7.578	-4.668	0.037	13.503	-1.294	-0.008

Interaction energy analysis for fragmet #1(A:3:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.015 / q_NPA : 0.003

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

Sort

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	5	PRO	0	0.079	0.003	2.583	11.795	-1.042	0.016	13.668	-0.847	-0.008
4	A	6	THR	0	0.021	0.013	4.746	-0.278	-0.252	-0.001	-0.010	-0.016	0.000
5	A	7	THR	0	0.013	0.005	5.494	-0.095	-0.095	0.000	0.000	0.000	0.000
6	A	8	ILE	0	0.016	0.012	3.488	-0.471	0.094	0.022	-0.155	-0.431	0.000
7	A	9	ALA	0	0.016	0.015	6.500	-0.244	-0.244	0.000	0.000	0.000	0.000
8	A	10	PHE	0	-0.010	-0.012	9.243	-0.132	-0.132	0.000	0.000	0.000	0.000
9	A	11	GLN	0	0.043	0.015	7.163	0.168	0.168	0.000	0.000	0.000	0.000
10	A	12	VAL	0	-0.010	0.003	10.037	-0.049	-0.049	0.000	0.000	0.000	0.000
11	A	13	ASP	-1	-0.794	-0.875	12.354	0.386	0.386	0.000	0.000	0.000	0.000
12	A	14	CYS	0	-0.056	-0.020	14.344	-0.066	-0.066	0.000	0.000	0.000	0.000
13	A	15	TYR	0	0.029	0.026	14.869	-0.053	-0.053	0.000	0.000	0.000	0.000
14	A	16	LEU	0	-0.003	-0.010	15.959	-0.024	-0.024	0.000	0.000	0.000	0.000
15	A	17	TRP	0	-0.060	-0.031	18.198	-0.038	-0.038	0.000	0.000	0.000	0.000
16	A	18	HIS	0	0.010	-0.001	19.698	-0.024	-0.024	0.000	0.000	0.000	0.000
17	A	19	LEU	0	-0.013	0.012	19.616	-0.015	-0.015	0.000	0.000	0.000	0.000
18	A	20	LYS	1	0.824	0.902	20.159	-0.257	-0.257	0.000	0.000	0.000	0.000
19	A	21	LYS	1	0.935	0.942	24.222	-0.064	-0.064	0.000	0.000	0.000	0.000
20	A	22	THR	0	-0.043	-0.030	24.533	-0.017	-0.017	0.000	0.000	0.000	0.000
21	A	23	LEU	0	0.061	0.017	25.935	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	24	SER	0	-0.093	-0.071	28.431	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	25	MET	0	-0.056	-0.014	28.537	-0.011	-0.011	0.000	0.000	0.000	0.000
24	A	26	MET	0	-0.082	-0.027	30.075	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	27	GLY	0	0.016	0.024	33.027	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	28	GLU	-1	-0.946	-0.975	32.136	0.089	0.089	0.000	0.000	0.000	0.000
27	A	29	VAL	0	-0.068	-0.026	28.938	0.009	0.009	0.000	0.000	0.000	0.000
28	A	30	ASP	-1	-0.851	-0.932	32.359	0.106	0.106	0.000	0.000	0.000	0.000
29	A	31	ALA	0	0.094	0.024	32.660	0.004	0.004	0.000	0.000	0.000	0.000
30	A	32	PRO	0	-0.008	-0.008	32.211	0.002	0.002	0.000	0.000	0.000	0.000
31	A	33	PHE	0	-0.008	0.000	25.627	0.012	0.012	0.000	0.000	0.000	0.000
32	A	34	GLU	-1	-0.801	-0.869	28.026	0.085	0.085	0.000	0.000	0.000	0.000
33	A	35	ASP	-1	-0.848	-0.898	29.687	0.091	0.091	0.000	0.000	0.000	0.000
34	A	36	ARG	1	0.905	0.950	25.573	-0.154	-0.154	0.000	0.000	0.000	0.000
35	A	37	LEU	0	0.053	0.047	24.206	0.006	0.006	0.000	0.000	0.000	0.000
36	A	38	ARG	1	0.900	0.940	25.337	-0.081	-0.081	0.000	0.000	0.000	0.000
37	A	39	ARG	1	0.822	0.880	26.565	-0.106	-0.106	0.000	0.000	0.000	0.000
38	A	40	GLU	-1	-0.805	-0.878	20.164	0.219	0.219	0.000	0.000	0.000	0.000
39	A	41	GLN	0	0.009	0.023	21.907	0.001	0.001	0.000	0.000	0.000	0.000
40	A	42	LYS	1	0.936	0.954	22.693	-0.070	-0.070	0.000	0.000	0.000	0.000
41	A	43	ALA	0	0.006	0.009	20.664	-0.009	-0.009	0.000	0.000	0.000	0.000
42	A	44	LEU	0	0.024	0.006	16.570	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	45	LYS	1	0.981	0.978	18.422	-0.020	-0.020	0.000	0.000	0.000	0.000
44	A	46	GLY	0	0.017	0.022	20.686	-0.022	-0.022	0.000	0.000	0.000	0.000
45	A	47	ARG	1	0.834	0.890	12.301	-0.360	-0.360	0.000	0.000	0.000	0.000
46	A	48	SER	0	-0.039	-0.024	15.761	-0.025	-0.025	0.000	0.000	0.000	0.000
47	A	49	MET	0	-0.027	-0.021	17.011	-0.041	-0.041	0.000	0.000	0.000	0.000
48	A	50	THR	0	-0.066	-0.032	15.846	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	51	LEU	0	-0.046	-0.031	10.913	0.000	0.000	0.000	0.000	0.000	0.000
50	A	52	GLY	0	0.001	0.024	13.316	-0.072	-0.072	0.000	0.000	0.000	0.000
51	A	53	ILE	0	-0.021	-0.013	10.145	-0.065	-0.065	0.000	0.000	0.000	0.000
52	A	54	ASP	-1	-0.811	-0.878	14.472	-0.160	-0.160	0.000	0.000	0.000	0.000
53	A	55	ILE	0	0.073	0.004	15.649	-0.013	-0.013	0.000	0.000	0.000	0.000
54	A	56	GLN	0	-0.032	0.006	16.682	0.032	0.032	0.000	0.000	0.000	0.000
55	A	57	SER	0	0.027	0.017	14.153	0.018	0.018	0.000	0.000	0.000	0.000
56	A	58	ALA	0	0.009	-0.002	11.987	-0.025	-0.025	0.000	0.000	0.000	0.000
57	A	59	THR	0	-0.049	-0.039	12.774	0.099	0.099	0.000	0.000	0.000	0.000
58	A	60	GLN	0	-0.011	-0.003	14.196	0.081	0.081	0.000	0.000	0.000	0.000
59	A	61	GLU	-1	-0.904	-0.963	8.392	-0.459	-0.459	0.000	0.000	0.000	0.000
60	A	62	GLY	0	0.014	-0.009	10.950	0.132	0.132	0.000	0.000	0.000	0.000
61	A	63	TYR	0	-0.037	-0.031	12.218	0.115	0.115	0.000	0.000	0.000	0.000
62	A	64	TYR	0	0.003	0.000	11.359	0.064	0.064	0.000	0.000	0.000	0.000
63	A	65	LYS	1	0.933	0.977	6.210	-2.550	-2.550	0.000	0.000	0.000	0.000
64	A	66	ILE	0	0.059	0.027	10.503	0.118	0.118	0.000	0.000	0.000	0.000
65	A	67	LYS	1	0.970	0.996	13.783	-0.173	-0.173	0.000	0.000	0.000	0.000
66	A	68	SER	0	-0.113	-0.050	11.486	0.022	0.022	0.000	0.000	0.000	0.000
67	A	69	ILE	0	-0.039	-0.031	12.227	0.053	0.053	0.000	0.000	0.000	0.000
68	A	70	THR	0	-0.076	-0.034	15.086	-0.037	-0.037	0.000	0.000	0.000	0.000
69	A	71	GLU	-1	-0.960	-0.959	18.302	0.181	0.181	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:PRO)