FMO DATABASE

FMODB ID: QVMNY

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	OptH
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	-413137.390792
FMO2-HF: Nuclear repulsion	384780.901246
FMO2-HF: Total energy	-28356.489546
FMO2-MP2: Total energy	-28437.512776

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.
8.022	-4.04	-0.03	13.366	-1.274	-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 : -0.007 / q_NPA : 0.009

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	5	PRO	0	0.065	-0.002	2.559	11.541	-1.163	-0.069	13.546	-0.773	-0.008
4	A	6	THR	0	0.017	0.014	4.747	-0.427	-0.407	-0.001	-0.009	-0.010	0.000
5	A	7	THR	0	0.018	0.011	5.491	0.065	0.065	0.000	0.000	0.000	0.000
6	A	8	ILE	0	0.011	0.009	3.090	-0.486	0.136	0.040	-0.171	-0.491	0.000
7	A	9	ALA	0	0.014	0.011	6.548	-0.163	-0.163	0.000	0.000	0.000	0.000
8	A	10	PHE	0	-0.001	-0.004	9.280	-0.097	-0.097	0.000	0.000	0.000	0.000
9	A	11	GLN	0	0.025	0.002	6.875	0.169	0.169	0.000	0.000	0.000	0.000
10	A	12	VAL	0	-0.013	0.000	9.913	-0.019	-0.019	0.000	0.000	0.000	0.000
11	A	13	ASP	-1	-0.799	-0.875	12.382	0.323	0.323	0.000	0.000	0.000	0.000
12	A	14	CYS	0	-0.037	-0.011	14.394	-0.048	-0.048	0.000	0.000	0.000	0.000
13	A	15	TYR	0	0.024	0.030	14.633	-0.033	-0.033	0.000	0.000	0.000	0.000
14	A	16	LEU	0	0.006	-0.007	16.059	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	17	TRP	0	-0.054	-0.022	18.112	-0.027	-0.027	0.000	0.000	0.000	0.000
16	A	18	HIS	0	0.012	0.000	19.510	-0.017	-0.017	0.000	0.000	0.000	0.000
17	A	19	LEU	0	-0.021	0.018	19.409	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	20	LYS	1	0.909	0.965	21.121	-0.191	-0.191	0.000	0.000	0.000	0.000
19	A	21	LYS	1	0.933	0.926	24.069	-0.012	-0.012	0.000	0.000	0.000	0.000
20	A	22	THR	0	-0.035	-0.037	24.204	-0.013	-0.013	0.000	0.000	0.000	0.000
21	A	23	LEU	0	0.057	0.014	25.706	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	24	SER	0	-0.090	-0.042	28.244	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	25	MET	0	-0.062	-0.007	28.658	-0.011	-0.011	0.000	0.000	0.000	0.000
24	A	26	MET	0	-0.071	-0.018	30.002	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	27	GLY	0	0.019	0.025	32.777	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	28	GLU	-1	-0.951	-0.978	31.823	0.067	0.067	0.000	0.000	0.000	0.000
27	A	29	VAL	0	-0.063	-0.025	28.990	0.010	0.010	0.000	0.000	0.000	0.000
28	A	30	ASP	-1	-0.857	-0.934	32.410	0.087	0.087	0.000	0.000	0.000	0.000
29	A	31	ALA	0	0.083	0.024	32.705	0.003	0.003	0.000	0.000	0.000	0.000
30	A	32	PRO	0	0.004	-0.003	32.251	0.001	0.001	0.000	0.000	0.000	0.000
31	A	33	PHE	0	-0.002	-0.001	25.603	0.012	0.012	0.000	0.000	0.000	0.000
32	A	34	GLU	-1	-0.805	-0.898	28.068	0.059	0.059	0.000	0.000	0.000	0.000
33	A	35	ASP	-1	-0.957	-0.988	29.728	0.071	0.071	0.000	0.000	0.000	0.000
34	A	36	ARG	1	0.894	0.940	25.591	-0.135	-0.135	0.000	0.000	0.000	0.000
35	A	37	LEU	0	0.041	0.046	24.147	0.004	0.004	0.000	0.000	0.000	0.000
36	A	38	ARG	1	0.978	0.995	25.375	-0.058	-0.058	0.000	0.000	0.000	0.000
37	A	39	ARG	1	0.850	0.917	26.578	-0.088	-0.088	0.000	0.000	0.000	0.000
38	A	40	GLU	-1	-0.880	-0.938	19.532	0.160	0.160	0.000	0.000	0.000	0.000
39	A	41	GLN	0	0.006	0.023	21.937	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	42	LYS	1	0.945	0.948	22.723	-0.042	-0.042	0.000	0.000	0.000	0.000
41	A	43	ALA	0	-0.015	0.007	20.659	-0.009	-0.009	0.000	0.000	0.000	0.000
42	A	44	LEU	0	0.018	0.005	16.436	-0.010	-0.010	0.000	0.000	0.000	0.000
43	A	45	LYS	1	0.986	0.979	18.446	0.021	0.021	0.000	0.000	0.000	0.000
44	A	46	GLY	0	0.005	0.018	20.699	-0.022	-0.022	0.000	0.000	0.000	0.000
45	A	47	ARG	1	0.852	0.889	12.473	-0.265	-0.265	0.000	0.000	0.000	0.000
46	A	48	SER	0	-0.046	-0.058	15.770	-0.030	-0.030	0.000	0.000	0.000	0.000
47	A	49	MET	0	-0.034	-0.021	17.028	-0.043	-0.043	0.000	0.000	0.000	0.000
48	A	50	THR	0	-0.058	-0.018	15.423	0.002	0.002	0.000	0.000	0.000	0.000
49	A	51	LEU	0	-0.051	-0.034	11.050	0.001	0.001	0.000	0.000	0.000	0.000
50	A	52	GLY	0	-0.001	0.022	13.345	-0.074	-0.074	0.000	0.000	0.000	0.000
51	A	53	ILE	0	-0.002	0.000	10.285	-0.081	-0.081	0.000	0.000	0.000	0.000
52	A	54	ASP	-1	-0.842	-0.875	14.460	-0.292	-0.292	0.000	0.000	0.000	0.000
53	A	55	ILE	0	0.082	0.008	15.504	-0.028	-0.028	0.000	0.000	0.000	0.000
54	A	56	GLN	0	-0.022	0.022	16.498	0.028	0.028	0.000	0.000	0.000	0.000
55	A	57	SER	0	0.014	0.018	13.836	0.007	0.007	0.000	0.000	0.000	0.000
56	A	58	ALA	0	0.036	0.009	11.818	-0.047	-0.047	0.000	0.000	0.000	0.000
57	A	59	THR	0	-0.042	-0.045	12.564	0.085	0.085	0.000	0.000	0.000	0.000
58	A	60	GLN	0	-0.011	-0.004	13.822	0.098	0.098	0.000	0.000	0.000	0.000
59	A	61	GLU	-1	-0.905	-0.965	8.351	-0.791	-0.791	0.000	0.000	0.000	0.000
60	A	62	GLY	0	0.010	-0.009	10.752	0.115	0.115	0.000	0.000	0.000	0.000
61	A	63	TYR	0	-0.030	-0.028	11.986	0.131	0.131	0.000	0.000	0.000	0.000
62	A	64	TYR	0	0.000	-0.003	11.254	0.088	0.088	0.000	0.000	0.000	0.000
63	A	65	LYS	1	0.920	0.976	6.351	-1.851	-1.851	0.000	0.000	0.000	0.000
64	A	66	ILE	0	0.069	0.026	10.285	0.155	0.155	0.000	0.000	0.000	0.000
65	A	67	LYS	1	0.977	0.991	13.545	-0.084	-0.084	0.000	0.000	0.000	0.000
66	A	68	SER	0	-0.125	-0.054	11.390	0.040	0.040	0.000	0.000	0.000	0.000
67	A	69	ILE	0	-0.031	-0.023	12.114	0.068	0.068	0.000	0.000	0.000	0.000
68	A	70	THR	0	-0.076	-0.030	14.958	-0.030	-0.030	0.000	0.000	0.000	0.000
69	A	71	GLU	-1	-0.962	-0.961	18.086	0.170	0.170	0.000	0.000	0.000	0.000

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