FMO DATABASE

FMODB ID: 6Y6GZ

Calculation Name: 1AZ5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1AZ5

Chain ID: A

ChEMBL ID:

UniProt ID: P05896

Base Structure: X-ray

Registration Date: 2023-09-21

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	99
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-677820.138102
FMO2-HF: Nuclear repulsion	640601.863186
FMO2-HF: Total energy	-37218.274916
FMO2-MP2: Total energy	-37328.186764

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:PRO)

Summations of interaction energy for fragment #1(A:1: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.
-3.051	0.094	-0.023	-1.605	-1.517	0.005

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.004 / 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

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	PHE	0	0.018	0.013	3.656	-2.862	0.283	-0.023	-1.605	-1.517	0.005
4	A	4	HIS	0	0.003	-0.001	6.164	0.102	0.102	0.000	0.000	0.000	0.000
5	A	5	LEU	0	-0.004	-0.025	9.292	0.015	0.015	0.000	0.000	0.000	0.000
6	A	6	TRP	0	0.014	0.025	12.473	0.019	0.019	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.909	0.969	11.331	0.086	0.086	0.000	0.000	0.000	0.000
8	A	8	ARG	1	1.020	0.996	13.594	0.002	0.002	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.020	0.012	11.045	-0.015	-0.015	0.000	0.000	0.000	0.000
10	A	10	VAL	0	-0.032	-0.016	12.343	0.022	0.022	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.043	-0.018	9.054	-0.021	-0.021	0.000	0.000	0.000	0.000
12	A	12	THR	0	0.030	-0.007	12.215	0.005	0.005	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.066	-0.025	12.554	0.009	0.009	0.000	0.000	0.000	0.000
14	A	14	HIS	0	0.033	0.020	14.532	-0.010	-0.010	0.000	0.000	0.000	0.000
15	A	15	ILE	0	-0.011	-0.021	17.087	0.012	0.012	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.825	-0.919	19.536	0.037	0.037	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.006	0.000	20.242	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	18	GLN	0	-0.021	-0.005	21.326	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	19	PRO	0	0.007	0.012	18.692	0.005	0.005	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.014	-0.005	17.945	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.859	-0.907	15.875	-0.012	-0.012	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.023	-0.028	14.216	0.001	0.001	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.030	-0.020	14.911	-0.009	-0.009	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.034	-0.008	9.601	0.014	0.014	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.837	-0.933	13.940	0.024	0.024	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.010	-0.018	14.717	0.008	0.008	0.000	0.000	0.000	0.000
27	A	27	GLY	0	-0.053	-0.022	17.381	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	28	ALA	0	0.009	0.024	20.009	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.825	-0.904	20.293	0.062	0.062	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.884	-0.968	21.651	0.065	0.065	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.020	-0.013	19.015	0.003	0.003	0.000	0.000	0.000	0.000
32	A	32	ILE	0	-0.021	-0.003	21.185	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.002	-0.004	19.986	0.000	0.000	0.000	0.000	0.000	0.000
34	A	34	THR	0	0.014	-0.003	23.099	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	35	GLY	0	-0.002	0.002	24.409	0.000	0.000	0.000	0.000	0.000	0.000
36	A	36	ILE	0	-0.008	0.011	22.121	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.885	-0.972	25.883	0.020	0.020	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.008	0.014	23.638	0.000	0.000	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.036	0.036	27.732	0.001	0.001	0.000	0.000	0.000	0.000
40	A	40	PRO	0	-0.024	-0.025	31.328	0.001	0.001	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.037	-0.010	31.834	0.001	0.001	0.000	0.000	0.000	0.000
42	A	42	TYR	0	0.027	0.024	30.987	0.002	0.002	0.000	0.000	0.000	0.000
43	A	43	THR	0	-0.026	-0.012	31.530	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	44	PRO	0	0.005	0.005	32.331	0.002	0.002	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.864	0.921	27.432	-0.040	-0.040	0.000	0.000	0.000	0.000
46	A	46	ILE	0	0.014	0.015	33.318	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	VAL	0	0.006	0.012	29.063	0.001	0.001	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.004	0.018	31.845	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.000	-0.003	28.941	0.003	0.003	0.000	0.000	0.000	0.000
50	A	50	ILE	0	0.029	0.005	26.183	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	GLY	0	-0.014	-0.011	29.380	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	52	GLY	0	-0.001	-0.001	32.087	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	53	PHE	0	-0.042	-0.022	33.565	0.002	0.002	0.000	0.000	0.000	0.000
54	A	54	ILE	0	0.014	0.015	29.462	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	55	ASN	0	-0.019	-0.025	33.945	0.002	0.002	0.000	0.000	0.000	0.000
56	A	56	THR	0	-0.008	-0.016	29.111	0.000	0.000	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.902	0.979	29.921	-0.021	-0.021	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.807	-0.886	27.120	0.044	0.044	0.000	0.000	0.000	0.000
59	A	59	TYR	0	0.018	-0.006	25.609	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.829	0.881	25.025	-0.033	-0.033	0.000	0.000	0.000	0.000
61	A	61	ASN	0	-0.029	-0.020	23.271	0.001	0.001	0.000	0.000	0.000	0.000
62	A	62	VAL	0	0.025	0.021	21.351	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.915	-0.984	18.384	0.066	0.066	0.000	0.000	0.000	0.000
64	A	64	VAL	0	-0.035	-0.011	14.492	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.834	-0.902	13.295	0.063	0.063	0.000	0.000	0.000	0.000
66	A	66	VAL	0	0.033	0.008	10.061	-0.020	-0.020	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.028	-0.019	5.521	0.044	0.044	0.000	0.000	0.000	0.000
68	A	68	GLY	0	-0.002	0.005	5.913	0.089	0.089	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.857	0.934	5.825	-1.075	-1.075	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.882	0.930	9.954	-0.077	-0.077	0.000	0.000	0.000	0.000
71	A	71	ILE	0	-0.034	-0.016	12.775	0.007	0.007	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.880	0.953	15.530	-0.074	-0.074	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.001	-0.003	18.907	0.011	0.011	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.032	-0.021	20.246	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	75	ILE	0	-0.014	0.007	20.043	0.007	0.007	0.000	0.000	0.000	0.000
76	A	76	MET	0	0.001	0.020	22.833	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	77	THR	0	0.009	0.004	24.796	0.001	0.001	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.047	-0.001	26.968	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.923	-0.957	28.118	0.015	0.015	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.016	-0.021	24.547	0.000	0.000	0.000	0.000	0.000	0.000
81	A	81	PRO	0	-0.035	-0.012	26.809	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	82	ILE	0	-0.036	-0.022	20.840	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	83	ASN	0	0.028	0.052	20.066	0.004	0.004	0.000	0.000	0.000	0.000
84	A	84	ILE	0	-0.017	-0.013	18.553	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	85	PHE	0	0.044	0.002	13.596	0.002	0.002	0.000	0.000	0.000	0.000
86	A	86	GLY	0	0.082	0.038	16.369	0.002	0.002	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.863	0.887	16.813	-0.051	-0.051	0.000	0.000	0.000	0.000
88	A	88	ASN	0	0.027	0.045	17.345	0.023	0.023	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.011	0.005	15.320	0.008	0.008	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.009	-0.009	11.965	0.041	0.041	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.030	-0.031	12.417	0.065	0.065	0.000	0.000	0.000	0.000
92	A	92	ALA	0	0.009	0.021	13.817	0.026	0.026	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.010	0.002	9.761	0.009	0.009	0.000	0.000	0.000	0.000
94	A	94	GLY	0	-0.037	-0.013	9.059	0.187	0.187	0.000	0.000	0.000	0.000
95	A	95	MET	0	-0.077	-0.031	7.156	0.143	0.143	0.000	0.000	0.000	0.000
96	A	96	SER	0	0.004	0.001	8.669	-0.090	-0.090	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.023	-0.002	9.584	0.004	0.004	0.000	0.000	0.000	0.000
98	A	98	ASN	0	-0.010	-0.013	8.716	0.055	0.055	0.000	0.000	0.000	0.000
99	A	99	PHE	0	0.037	0.024	11.140	-0.017	-0.017	0.000	0.000	0.000	0.000

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