FMO DATABASE

FMODB ID: 6YG8Z

Calculation Name: 5A7L-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5A7L

Chain ID: A

ChEMBL ID:

UniProt ID: O48503

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	80
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-547294.037059
FMO2-HF: Nuclear repulsion	515057.877199
FMO2-HF: Total energy	-32236.15986
FMO2-MP2: Total energy	-32328.972017

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:1:MET)

Summations of interaction energy for fragment #1(A: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.
-12.527	-5.018	7.208	-3.834	-10.882	-0.019

Interaction energy analysis for fragmet #1(A:1: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 : -0.001

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	3	THR	0	-0.030	-0.006	2.892	-2.485	0.477	0.065	-1.369	-1.658	0.005
4	A	4	ASP	-1	-0.784	-0.886	3.082	-7.217	-5.757	0.210	-0.693	-0.977	-0.007
5	A	5	THR	0	0.015	-0.031	5.273	0.688	0.792	-0.001	-0.001	-0.101	0.000
6	A	6	SER	0	-0.064	-0.036	6.989	0.512	0.512	0.000	0.000	0.000	0.000
7	A	7	ASN	0	0.028	0.005	7.545	-0.158	-0.158	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.915	0.977	6.440	0.982	0.982	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.008	-0.004	9.650	0.269	0.269	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.897	0.950	12.292	1.216	1.216	0.000	0.000	0.000	0.000
11	A	11	GLN	0	0.001	0.006	11.361	-0.015	-0.015	0.000	0.000	0.000	0.000
12	A	12	ILE	0	0.016	0.004	13.282	0.114	0.114	0.000	0.000	0.000	0.000
13	A	13	MET	0	-0.101	-0.050	15.664	0.043	0.043	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.005	0.003	17.405	0.056	0.056	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.871	-0.922	15.990	-0.301	-0.301	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.850	0.906	16.139	0.298	0.298	0.000	0.000	0.000	0.000
17	A	17	ASN	0	-0.054	-0.010	21.133	0.016	0.016	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.025	0.002	19.462	0.021	0.021	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.970	0.969	20.720	0.255	0.255	0.000	0.000	0.000	0.000
20	A	20	GLN	0	0.054	0.001	18.580	0.032	0.032	0.000	0.000	0.000	0.000
21	A	21	VAL	0	-0.018	-0.012	20.791	0.008	0.008	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.794	-0.888	23.032	-0.262	-0.262	0.000	0.000	0.000	0.000
23	A	23	ILE	0	0.025	0.010	16.841	0.019	0.019	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.020	-0.012	20.630	0.013	0.013	0.000	0.000	0.000	0.000
25	A	25	ASN	0	-0.003	0.006	21.985	0.031	0.031	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.027	0.012	21.512	0.021	0.021	0.000	0.000	0.000	0.000
27	A	27	SER	0	0.013	0.001	19.861	0.018	0.018	0.000	0.000	0.000	0.000
28	A	28	ILE	0	0.006	0.010	21.460	0.023	0.023	0.000	0.000	0.000	0.000
29	A	29	PRO	0	-0.010	-0.019	24.768	0.016	0.016	0.000	0.000	0.000	0.000
30	A	30	PHE	0	0.035	0.017	20.924	0.021	0.021	0.000	0.000	0.000	0.000
31	A	31	GLN	0	-0.019	-0.006	21.490	0.025	0.025	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.899	0.952	23.209	0.121	0.121	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.937	0.990	23.708	0.049	0.049	0.000	0.000	0.000	0.000
34	A	34	PHE	0	0.001	-0.017	19.364	0.016	0.016	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.030	0.036	23.259	0.011	0.011	0.000	0.000	0.000	0.000
36	A	36	ILE	0	-0.041	-0.021	18.573	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.970	0.979	21.783	0.134	0.134	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.021	0.012	17.067	-0.021	-0.021	0.000	0.000	0.000	0.000
39	A	39	SER	0	0.026	0.030	20.565	0.000	0.000	0.000	0.000	0.000	0.000
40	A	40	LYS	1	1.074	1.013	20.980	0.287	0.287	0.000	0.000	0.000	0.000
41	A	41	SER	0	0.017	0.005	21.069	-0.032	-0.032	0.000	0.000	0.000	0.000
42	A	42	THR	0	0.003	-0.007	16.718	-0.032	-0.032	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.034	0.030	15.871	-0.069	-0.069	0.000	0.000	0.000	0.000
44	A	44	SER	0	-0.050	-0.027	16.260	-0.081	-0.081	0.000	0.000	0.000	0.000
45	A	45	GLN	0	0.017	0.004	16.244	-0.081	-0.081	0.000	0.000	0.000	0.000
46	A	46	TYR	0	0.044	0.033	12.304	-0.073	-0.073	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.001	0.002	12.021	-0.183	-0.183	0.000	0.000	0.000	0.000
48	A	48	ASN	0	-0.100	-0.058	13.603	-0.130	-0.130	0.000	0.000	0.000	0.000
49	A	49	SER	0	0.029	-0.001	8.792	0.080	0.080	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.055	0.006	11.384	-0.057	-0.057	0.000	0.000	0.000	0.000
51	A	51	GLN	0	-0.034	-0.023	13.123	0.087	0.087	0.000	0.000	0.000	0.000
52	A	52	SER	0	0.057	0.034	8.072	-0.083	-0.083	0.000	0.000	0.000	0.000
53	A	53	PRO	0	-0.037	-0.032	8.626	0.214	0.214	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.778	-0.852	9.898	-0.353	-0.353	0.000	0.000	0.000	0.000
55	A	55	GLN	0	0.056	-0.023	8.015	0.076	0.076	0.000	0.000	0.000	0.000
56	A	56	ASN	0	-0.001	0.010	12.082	0.053	0.053	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.817	0.860	14.214	0.358	0.358	0.000	0.000	0.000	0.000
58	A	58	ILE	0	0.014	0.023	7.943	-0.027	-0.027	0.000	0.000	0.000	0.000
59	A	59	TYR	0	0.062	0.027	11.261	0.011	0.011	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.043	-0.014	13.800	0.010	0.010	0.000	0.000	0.000	0.000
61	A	61	LEU	0	0.010	0.000	13.130	0.026	0.026	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.021	0.022	11.577	0.002	0.002	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.834	0.914	13.515	0.029	0.029	0.000	0.000	0.000	0.000
64	A	64	THR	0	-0.091	-0.042	17.065	0.019	0.019	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.036	-0.019	14.255	0.009	0.009	0.000	0.000	0.000	0.000
66	A	66	GLY	0	-0.003	0.024	17.004	0.009	0.009	0.000	0.000	0.000	0.000
67	A	67	VAL	0	-0.053	-0.019	11.760	0.015	0.015	0.000	0.000	0.000	0.000
68	A	68	SER	0	0.015	0.011	10.192	0.012	0.012	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.830	-0.936	9.554	-0.069	-0.069	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.022	0.011	6.130	-0.265	-0.265	0.000	0.000	0.000	0.000
71	A	71	TRP	0	0.074	0.036	4.933	-0.603	-0.545	-0.001	0.000	-0.056	0.000
72	A	72	LEU	0	-0.027	-0.006	6.067	-0.459	-0.459	0.000	0.000	0.000	0.000
73	A	73	MET	0	-0.025	0.000	3.539	-0.294	-0.064	0.004	-0.048	-0.186	0.000
74	A	74	GLY	0	-0.002	0.013	2.669	-3.339	-2.372	1.180	-0.784	-1.363	-0.009
75	A	75	PHE	0	-0.030	-0.022	2.901	-1.869	0.417	5.710	-1.641	-6.355	-0.008
76	A	76	ASP	-1	-0.939	-0.962	3.498	0.139	-0.419	0.041	0.702	-0.186	0.000
77	A	77	VAL	0	-0.025	-0.009	6.853	-0.100	-0.100	0.000	0.000	0.000	0.000
78	A	78	PRO	0	0.035	0.005	9.197	-0.262	-0.262	0.000	0.000	0.000	0.000
79	A	79	MET	0	0.027	0.025	11.102	-0.031	-0.031	0.000	0.000	0.000	0.000
80	A	80	VAL	0	0.029	0.009	12.438	-0.035	-0.035	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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