FMO DATABASE

FMODB ID: 525MZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-519231.254893
FMO2-HF: Nuclear repulsion	482854.542813
FMO2-HF: Total energy	-36376.71208
FMO2-MP2: Total energy	-36484.38135

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.
0.912	2.644	-0.013	-0.896	-0.823	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 : 0.044 / q_NPA : 0.024

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	0.000	3.805	0.374	2.106	-0.013	-0.896	-0.823	0.004
4	A	7	TRP	0	0.002	0.001	6.487	0.053	0.053	0.000	0.000	0.000	0.000
5	A	8	GLY	0	0.046	0.028	10.122	0.135	0.135	0.000	0.000	0.000	0.000
6	A	9	ALA	0	-0.024	-0.014	13.187	0.006	0.006	0.000	0.000	0.000	0.000
7	A	10	LEU	0	0.034	-0.003	16.817	0.016	0.016	0.000	0.000	0.000	0.000
8	A	11	GLY	0	-0.014	-0.004	19.871	0.028	0.028	0.000	0.000	0.000	0.000
9	A	12	HIS	0	-0.021	0.008	18.079	0.036	0.036	0.000	0.000	0.000	0.000
10	A	13	GLY	0	0.009	0.013	18.055	-0.022	-0.022	0.000	0.000	0.000	0.000
11	A	14	ILE	0	-0.053	-0.041	10.774	-0.021	-0.021	0.000	0.000	0.000	0.000
12	A	15	ASN	0	0.017	0.015	13.203	0.002	0.002	0.000	0.000	0.000	0.000
13	A	16	LEU	0	-0.003	0.002	8.564	-0.069	-0.069	0.000	0.000	0.000	0.000
14	A	17	ASN	0	-0.004	-0.011	8.670	0.129	0.129	0.000	0.000	0.000	0.000
15	A	18	ILE	0	0.035	0.020	7.596	-0.059	-0.059	0.000	0.000	0.000	0.000
16	A	19	PRO	0	-0.009	-0.016	4.996	0.103	0.103	0.000	0.000	0.000	0.000
17	A	20	ASN	0	-0.060	-0.023	7.440	-0.219	-0.219	0.000	0.000	0.000	0.000
18	A	21	PHE	0	0.045	0.018	10.452	-0.047	-0.047	0.000	0.000	0.000	0.000
19	A	22	GLN	0	0.010	0.012	13.132	-0.032	-0.032	0.000	0.000	0.000	0.000
20	A	23	MET	0	-0.003	0.009	16.600	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	24	THR	0	0.004	-0.004	18.807	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	25	ASP	-1	-0.850	-0.936	22.167	0.065	0.065	0.000	0.000	0.000	0.000
23	A	26	ASP	-1	-0.989	-0.976	23.130	0.145	0.145	0.000	0.000	0.000	0.000
24	A	27	ILE	0	-0.009	-0.002	17.822	0.011	0.011	0.000	0.000	0.000	0.000
25	A	28	ASP	-1	-0.795	-0.912	21.468	0.009	0.009	0.000	0.000	0.000	0.000
26	A	29	GLU	-1	-0.881	-0.950	18.822	-0.051	-0.051	0.000	0.000	0.000	0.000
27	A	30	VAL	0	-0.039	-0.003	14.513	0.030	0.030	0.000	0.000	0.000	0.000
28	A	31	ARG	1	0.805	0.882	15.140	0.100	0.100	0.000	0.000	0.000	0.000
29	A	32	TRP	0	-0.001	0.007	8.717	-0.064	-0.064	0.000	0.000	0.000	0.000
30	A	33	GLU	-1	-0.781	-0.879	12.454	-0.204	-0.204	0.000	0.000	0.000	0.000
31	A	34	ARG	1	0.934	0.966	11.889	0.572	0.572	0.000	0.000	0.000	0.000
32	A	35	GLY	0	-0.012	-0.009	12.832	0.059	0.059	0.000	0.000	0.000	0.000
33	A	36	SER	0	0.007	-0.006	14.685	0.021	0.021	0.000	0.000	0.000	0.000
34	A	37	THR	0	-0.044	-0.012	17.101	0.047	0.047	0.000	0.000	0.000	0.000
35	A	38	LEU	0	0.056	0.042	16.532	-0.052	-0.052	0.000	0.000	0.000	0.000
36	A	39	VAL	0	-0.083	-0.051	14.710	0.000	0.000	0.000	0.000	0.000	0.000
37	A	40	ALA	0	-0.011	-0.013	16.707	0.025	0.025	0.000	0.000	0.000	0.000
38	A	41	GLU	-1	-0.898	-0.958	17.192	-0.130	-0.130	0.000	0.000	0.000	0.000
39	A	42	PHE	0	-0.041	-0.001	19.421	0.007	0.007	0.000	0.000	0.000	0.000
40	A	43	LYS	1	0.906	0.918	20.873	0.011	0.011	0.000	0.000	0.000	0.000
41	A	44	ARG	1	0.795	0.908	23.596	-0.061	-0.061	0.000	0.000	0.000	0.000
42	A	45	LYS	1	0.897	0.964	26.295	-0.059	-0.059	0.000	0.000	0.000	0.000
43	A	48	PRO	0	0.054	0.021	27.753	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	49	PHE	0	-0.003	0.010	27.512	0.006	0.006	0.000	0.000	0.000	0.000
45	A	50	LEU	0	0.013	-0.005	29.797	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	51	LYS	1	0.948	0.995	31.622	0.011	0.011	0.000	0.000	0.000	0.000
47	A	52	SER	0	0.042	-0.002	32.933	0.003	0.003	0.000	0.000	0.000	0.000
48	A	53	GLY	0	0.058	0.034	34.833	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	54	ALA	0	-0.008	0.001	36.705	0.001	0.001	0.000	0.000	0.000	0.000
50	A	55	PHE	0	0.003	-0.001	37.104	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	56	GLU	-1	-0.865	-0.941	36.893	0.020	0.020	0.000	0.000	0.000	0.000
52	A	57	ILE	0	-0.002	0.012	34.690	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	58	LEU	0	-0.023	-0.014	37.616	0.003	0.003	0.000	0.000	0.000	0.000
54	A	59	ALA	0	0.033	0.008	38.890	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	60	ASN	0	-0.080	-0.064	39.614	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	61	GLY	0	0.015	0.012	38.974	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	62	ASP	-1	-0.870	-0.901	40.018	-0.014	-0.014	0.000	0.000	0.000	0.000
58	A	63	LEU	0	-0.035	-0.020	38.597	0.002	0.002	0.000	0.000	0.000	0.000
59	A	64	LYS	1	0.913	0.964	41.014	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	65	ILE	0	0.018	0.004	41.329	0.001	0.001	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.777	0.879	39.038	-0.018	-0.018	0.000	0.000	0.000	0.000
62	A	67	ASN	0	-0.032	-0.024	44.371	0.001	0.001	0.000	0.000	0.000	0.000
63	A	68	LEU	0	-0.012	0.007	46.013	0.000	0.000	0.000	0.000	0.000	0.000
64	A	69	THR	0	-0.024	-0.015	45.927	0.001	0.001	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.851	0.859	48.462	0.001	0.001	0.000	0.000	0.000	0.000
66	A	71	ASP	-1	-0.935	-0.971	44.298	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	72	ASP	-1	-0.857	-0.902	43.538	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	73	SER	0	-0.061	-0.013	45.522	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	74	GLY	0	0.033	0.013	46.610	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	75	THR	0	-0.070	-0.048	45.821	0.000	0.000	0.000	0.000	0.000	0.000
71	A	76	TYR	0	-0.065	-0.031	41.461	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	77	ASN	0	-0.007	-0.007	40.525	0.001	0.001	0.000	0.000	0.000	0.000
73	A	78	VAL	0	0.004	0.013	39.897	0.000	0.000	0.000	0.000	0.000	0.000
74	A	79	THR	0	-0.029	-0.037	37.156	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	80	VAL	0	-0.022	-0.009	37.624	0.001	0.001	0.000	0.000	0.000	0.000
76	A	81	TYR	0	0.016	-0.012	34.484	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	82	SER	0	0.006	-0.007	36.260	0.003	0.003	0.000	0.000	0.000	0.000
78	A	83	THR	0	0.038	0.002	33.607	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	84	ASN	0	-0.018	0.004	33.004	0.000	0.000	0.000	0.000	0.000	0.000
80	A	85	GLY	0	0.036	0.022	33.015	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	86	THR	0	-0.030	-0.005	33.709	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	87	ARG	1	0.880	0.940	36.248	0.072	0.072	0.000	0.000	0.000	0.000
83	A	88	ILE	0	-0.014	-0.007	38.729	0.001	0.001	0.000	0.000	0.000	0.000
84	A	89	LEU	0	-0.040	-0.020	41.003	0.004	0.004	0.000	0.000	0.000	0.000
85	A	90	ASP	-1	-0.794	-0.886	40.480	-0.055	-0.055	0.000	0.000	0.000	0.000
86	A	91	LYS	1	0.899	0.961	42.959	0.034	0.034	0.000	0.000	0.000	0.000
87	A	92	ALA	0	0.068	0.043	44.237	0.000	0.000	0.000	0.000	0.000	0.000
88	A	93	LEU	0	-0.037	-0.033	45.860	0.001	0.001	0.000	0.000	0.000	0.000
89	A	94	ASP	-1	-0.871	-0.941	47.052	-0.019	-0.019	0.000	0.000	0.000	0.000
90	A	95	LEU	0	-0.017	0.015	46.513	0.002	0.002	0.000	0.000	0.000	0.000
91	A	96	ARG	1	0.957	0.975	49.496	0.013	0.013	0.000	0.000	0.000	0.000
92	A	97	ILE	0	0.030	0.002	48.487	0.001	0.001	0.000	0.000	0.000	0.000
93	A	98	LEU	0	-0.047	-0.008	53.124	0.000	0.000	0.000	0.000	0.000	0.000
94	A	99	GLU	-1	-0.788	-0.849	54.297	0.001	0.001	0.000	0.000	0.000	0.000

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