FMO DATABASE

FMODB ID: YZR32

Calculation Name: 1A6P-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1A6P

Chain ID: A

ChEMBL ID:

UniProt ID: P08921

Base Structure: X-ray

Registration Date: 2023-06-26

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	94
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-519377.899889
FMO2-HF: Nuclear repulsion	483000.965418
FMO2-HF: Total energy	-36376.934471
FMO2-MP2: Total energy	-36484.601348

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:4:GLY)

Summations of interaction energy for fragment #1(A:4:GLY)

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.
0.621	2.463	-0.012	-1.024	-0.806	0.004

Interaction energy analysis for fragmet #1(A:4:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.071 / q_NPA : 0.038

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	6	VAL	0	0.003	0.008	3.865	0.175	2.017	-0.012	-1.024	-0.806	0.004
4	A	7	TRP	0	0.019	0.009	6.729	-0.036	-0.036	0.000	0.000	0.000	0.000
5	A	8	GLY	0	0.037	0.015	10.466	0.128	0.128	0.000	0.000	0.000	0.000
6	A	9	ALA	0	-0.022	-0.004	13.830	-0.021	-0.021	0.000	0.000	0.000	0.000
7	A	10	LEU	0	0.029	0.000	17.484	0.016	0.016	0.000	0.000	0.000	0.000
8	A	11	GLY	0	0.008	0.002	20.455	0.024	0.024	0.000	0.000	0.000	0.000
9	A	12	HIS	0	-0.034	0.002	18.530	0.035	0.035	0.000	0.000	0.000	0.000
10	A	13	GLY	0	0.011	0.009	18.103	-0.022	-0.022	0.000	0.000	0.000	0.000
11	A	14	ILE	0	-0.040	-0.032	10.966	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	15	ASN	0	0.015	0.014	13.425	-0.020	-0.020	0.000	0.000	0.000	0.000
13	A	16	LEU	0	0.001	0.000	8.848	-0.035	-0.035	0.000	0.000	0.000	0.000
14	A	17	ASN	0	-0.005	-0.008	9.239	0.074	0.074	0.000	0.000	0.000	0.000
15	A	18	ILE	0	0.026	0.019	7.913	0.009	0.009	0.000	0.000	0.000	0.000
16	A	19	PRO	0	-0.013	-0.015	4.871	0.067	0.067	0.000	0.000	0.000	0.000
17	A	20	ASN	0	-0.048	-0.025	7.434	-0.193	-0.193	0.000	0.000	0.000	0.000
18	A	21	PHE	0	0.047	0.028	10.528	-0.084	-0.084	0.000	0.000	0.000	0.000
19	A	22	GLN	0	-0.009	-0.009	13.006	-0.031	-0.031	0.000	0.000	0.000	0.000
20	A	23	MET	0	0.000	0.016	16.571	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	24	THR	0	0.005	-0.003	18.704	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	25	ASP	-1	-0.843	-0.931	21.955	0.114	0.114	0.000	0.000	0.000	0.000
23	A	26	ASP	-1	-0.976	-0.969	23.432	0.183	0.183	0.000	0.000	0.000	0.000
24	A	27	ILE	0	-0.018	-0.007	17.801	0.021	0.021	0.000	0.000	0.000	0.000
25	A	28	ASP	-1	-0.816	-0.920	21.438	0.053	0.053	0.000	0.000	0.000	0.000
26	A	29	GLU	-1	-0.857	-0.931	19.036	0.010	0.010	0.000	0.000	0.000	0.000
27	A	30	VAL	0	-0.028	-0.009	14.804	0.040	0.040	0.000	0.000	0.000	0.000
28	A	31	ARG	1	0.805	0.876	15.315	0.018	0.018	0.000	0.000	0.000	0.000
29	A	32	TRP	0	0.006	0.010	8.875	-0.030	-0.030	0.000	0.000	0.000	0.000
30	A	33	GLU	-1	-0.786	-0.872	12.376	-0.145	-0.145	0.000	0.000	0.000	0.000
31	A	34	ARG	1	0.951	0.969	11.808	0.500	0.500	0.000	0.000	0.000	0.000
32	A	35	GLY	0	0.008	0.004	13.055	0.042	0.042	0.000	0.000	0.000	0.000
33	A	36	SER	0	0.013	-0.001	14.973	0.023	0.023	0.000	0.000	0.000	0.000
34	A	37	THR	0	-0.073	-0.023	16.929	0.048	0.048	0.000	0.000	0.000	0.000
35	A	38	LEU	0	0.053	0.029	16.509	-0.045	-0.045	0.000	0.000	0.000	0.000
36	A	39	VAL	0	-0.079	-0.043	14.784	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	40	ALA	0	-0.013	-0.015	16.872	0.018	0.018	0.000	0.000	0.000	0.000
38	A	41	GLU	-1	-0.909	-0.964	17.428	-0.058	-0.058	0.000	0.000	0.000	0.000
39	A	42	PHE	0	-0.045	-0.002	19.478	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	43	LYS	1	0.888	0.917	20.712	-0.030	-0.030	0.000	0.000	0.000	0.000
41	A	44	ARG	1	0.801	0.909	23.459	-0.115	-0.115	0.000	0.000	0.000	0.000
42	A	45	LYS	1	0.897	0.962	26.226	-0.102	-0.102	0.000	0.000	0.000	0.000
43	A	48	PRO	0	0.034	0.009	27.555	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	49	PHE	0	0.008	0.015	27.527	0.007	0.007	0.000	0.000	0.000	0.000
45	A	50	LEU	0	-0.004	-0.007	29.748	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	51	LYS	1	0.937	0.989	31.664	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	52	SER	0	0.041	0.002	33.326	0.002	0.002	0.000	0.000	0.000	0.000
48	A	53	GLY	0	0.061	0.025	34.662	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	54	ALA	0	-0.007	0.005	36.329	0.000	0.000	0.000	0.000	0.000	0.000
50	A	55	PHE	0	0.007	0.000	37.033	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	56	GLU	-1	-0.844	-0.934	36.875	0.038	0.038	0.000	0.000	0.000	0.000
52	A	57	ILE	0	-0.004	0.004	34.999	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	58	LEU	0	-0.011	0.002	37.884	0.004	0.004	0.000	0.000	0.000	0.000
54	A	59	ALA	0	0.015	-0.003	38.706	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	60	ASN	0	-0.069	-0.050	39.725	0.000	0.000	0.000	0.000	0.000	0.000
56	A	61	GLY	0	0.003	0.001	39.161	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	62	ASP	-1	-0.868	-0.908	40.245	0.001	0.001	0.000	0.000	0.000	0.000
58	A	63	LEU	0	-0.025	-0.009	38.377	0.003	0.003	0.000	0.000	0.000	0.000
59	A	64	LYS	1	0.872	0.939	40.780	-0.023	-0.023	0.000	0.000	0.000	0.000
60	A	65	ILE	0	0.042	0.020	41.009	0.001	0.001	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.763	0.883	38.952	-0.035	-0.035	0.000	0.000	0.000	0.000
62	A	67	ASN	0	-0.013	-0.019	44.262	0.001	0.001	0.000	0.000	0.000	0.000
63	A	68	LEU	0	-0.012	0.009	45.532	0.000	0.000	0.000	0.000	0.000	0.000
64	A	69	THR	0	-0.022	-0.028	45.386	0.001	0.001	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.863	0.874	47.967	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	71	ASP	-1	-0.914	-0.950	44.239	0.005	0.005	0.000	0.000	0.000	0.000
67	A	72	ASP	-1	-0.879	-0.907	42.897	0.011	0.011	0.000	0.000	0.000	0.000
68	A	73	SER	0	-0.045	-0.030	44.960	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	74	GLY	0	0.016	0.012	46.613	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	75	THR	0	-0.075	-0.062	45.953	0.000	0.000	0.000	0.000	0.000	0.000
71	A	76	TYR	0	-0.056	-0.025	41.071	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	77	ASN	0	-0.018	-0.026	40.587	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	78	VAL	0	-0.002	0.008	40.067	0.001	0.001	0.000	0.000	0.000	0.000
74	A	79	THR	0	-0.036	-0.035	37.289	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	80	VAL	0	-0.017	-0.012	37.644	0.002	0.002	0.000	0.000	0.000	0.000
76	A	81	TYR	0	0.010	-0.012	34.609	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	82	SER	0	0.015	-0.005	36.781	0.003	0.003	0.000	0.000	0.000	0.000
78	A	83	THR	0	0.024	-0.004	33.360	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	84	ASN	0	-0.009	0.019	33.121	0.001	0.001	0.000	0.000	0.000	0.000
80	A	85	GLY	0	0.035	0.022	33.174	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	86	THR	0	-0.020	-0.004	33.913	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	87	ARG	1	0.864	0.918	36.045	0.053	0.053	0.000	0.000	0.000	0.000
83	A	88	ILE	0	0.000	0.004	38.923	0.000	0.000	0.000	0.000	0.000	0.000
84	A	89	LEU	0	-0.022	-0.008	41.183	0.003	0.003	0.000	0.000	0.000	0.000
85	A	90	ASP	-1	-0.802	-0.883	40.453	-0.037	-0.037	0.000	0.000	0.000	0.000
86	A	91	LYS	1	0.893	0.951	42.959	0.021	0.021	0.000	0.000	0.000	0.000
87	A	92	ALA	0	0.083	0.056	44.229	0.001	0.001	0.000	0.000	0.000	0.000
88	A	93	LEU	0	-0.036	-0.027	45.847	0.001	0.001	0.000	0.000	0.000	0.000
89	A	94	ASP	-1	-0.856	-0.923	46.922	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	95	LEU	0	-0.009	0.015	46.135	0.001	0.001	0.000	0.000	0.000	0.000
91	A	96	ARG	1	0.946	0.971	49.121	0.005	0.005	0.000	0.000	0.000	0.000
92	A	97	ILE	0	0.001	-0.001	48.190	0.001	0.001	0.000	0.000	0.000	0.000
93	A	98	LEU	0	-0.040	-0.009	52.870	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	99	GLU	-1	-0.797	-0.855	53.849	0.008	0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:GLY)