FMO DATABASE

FMODB ID: ZVYNN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-678468.883645
FMO2-HF: Nuclear repulsion	641250.340911
FMO2-HF: Total energy	-37218.542734
FMO2-MP2: Total energy	-37328.463615

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.
-1.673	0.609	-0.014	-1.14	-1.129	0.002

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 : 0.003 / q_NPA : -0.015

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	0.021	0.006	3.879	-1.310	0.972	-0.014	-1.140	-1.129	0.002
4	A	4	HIS	0	-0.005	0.002	6.486	0.002	0.002	0.000	0.000	0.000	0.000
5	A	5	LEU	0	0.004	-0.012	9.919	0.043	0.043	0.000	0.000	0.000	0.000
6	A	6	TRP	0	0.004	0.008	12.642	0.011	0.011	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.872	0.952	11.453	-0.147	-0.147	0.000	0.000	0.000	0.000
8	A	8	ARG	1	1.034	1.009	13.609	-0.079	-0.079	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.022	0.029	10.941	0.001	0.001	0.000	0.000	0.000	0.000
10	A	10	VAL	0	-0.033	-0.024	12.098	0.028	0.028	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.040	-0.028	8.746	0.006	0.006	0.000	0.000	0.000	0.000
12	A	12	THR	0	0.025	-0.005	12.135	-0.010	-0.010	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.051	-0.019	12.508	0.048	0.048	0.000	0.000	0.000	0.000
14	A	14	HIS	0	0.000	0.007	14.584	-0.029	-0.029	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.009	-0.007	17.032	0.021	0.021	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.776	-0.895	19.853	0.092	0.092	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.015	0.002	20.403	-0.011	-0.011	0.000	0.000	0.000	0.000
18	A	18	GLN	0	-0.020	-0.021	21.398	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	19	PRO	0	0.004	0.011	18.688	0.013	0.013	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.011	-0.019	18.152	-0.012	-0.012	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.853	-0.897	15.957	0.174	0.174	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.004	-0.018	14.041	-0.016	-0.016	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.027	-0.018	14.455	0.018	0.018	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.025	-0.013	9.209	0.007	0.007	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.856	-0.934	13.399	0.087	0.087	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.007	-0.023	14.005	0.001	0.001	0.000	0.000	0.000	0.000
27	A	27	GLY	0	-0.053	-0.021	16.695	-0.014	-0.014	0.000	0.000	0.000	0.000
28	A	28	ALA	0	0.029	0.026	19.670	-0.010	-0.010	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.835	-0.906	20.105	0.091	0.091	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.845	-0.921	21.607	0.107	0.107	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.015	-0.024	19.288	0.011	0.011	0.000	0.000	0.000	0.000
32	A	32	ILE	0	-0.015	-0.005	21.389	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.004	0.002	19.946	0.007	0.007	0.000	0.000	0.000	0.000
34	A	34	THR	0	0.019	0.001	23.026	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.000	0.000	24.406	0.005	0.005	0.000	0.000	0.000	0.000
36	A	36	ILE	0	-0.015	-0.001	22.462	0.001	0.001	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.832	-0.914	26.318	0.057	0.057	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.009	0.016	24.186	0.003	0.003	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.012	0.025	28.324	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	40	PRO	0	-0.019	-0.021	32.097	0.001	0.001	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.031	-0.010	32.306	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	42	TYR	0	0.035	0.022	31.216	0.005	0.005	0.000	0.000	0.000	0.000
43	A	43	THR	0	-0.018	-0.008	31.828	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	44	PRO	0	-0.004	0.005	32.455	0.004	0.004	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.808	0.888	27.255	-0.077	-0.077	0.000	0.000	0.000	0.000
46	A	46	ILE	0	0.003	0.000	33.355	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.017	0.002	28.860	0.000	0.000	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.032	0.018	31.497	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	49	GLY	0	-0.006	-0.004	28.210	0.005	0.005	0.000	0.000	0.000	0.000
50	A	50	ILE	0	0.037	0.003	25.598	0.000	0.000	0.000	0.000	0.000	0.000
51	A	51	GLY	0	-0.011	0.007	28.724	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	52	GLY	0	-0.027	-0.028	31.422	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	53	PHE	0	-0.039	-0.016	33.429	0.002	0.002	0.000	0.000	0.000	0.000
54	A	54	ILE	0	0.025	0.034	29.228	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	55	ASN	0	-0.020	-0.026	33.850	0.002	0.002	0.000	0.000	0.000	0.000
56	A	56	THR	0	-0.002	-0.016	29.324	0.000	0.000	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.871	0.935	30.113	-0.061	-0.061	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.796	-0.874	27.276	0.080	0.080	0.000	0.000	0.000	0.000
59	A	59	TYR	0	0.025	0.002	26.170	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.797	0.852	24.951	-0.063	-0.063	0.000	0.000	0.000	0.000
61	A	61	ASN	0	-0.014	-0.008	23.219	0.001	0.001	0.000	0.000	0.000	0.000
62	A	62	VAL	0	0.011	0.024	21.823	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.898	-0.976	18.216	0.142	0.142	0.000	0.000	0.000	0.000
64	A	64	VAL	0	-0.027	-0.011	15.070	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.824	-0.893	13.305	0.189	0.189	0.000	0.000	0.000	0.000
66	A	66	VAL	0	0.045	0.011	9.986	-0.020	-0.020	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.024	-0.017	5.644	0.102	0.102	0.000	0.000	0.000	0.000
68	A	68	GLY	0	-0.004	0.006	5.627	0.223	0.223	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.843	0.935	5.728	-1.608	-1.608	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.865	0.910	9.393	-0.179	-0.179	0.000	0.000	0.000	0.000
71	A	71	ILE	0	-0.035	-0.009	12.841	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.809	0.926	15.531	-0.129	-0.129	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.010	0.003	19.020	0.008	0.008	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.035	-0.028	20.256	-0.015	-0.015	0.000	0.000	0.000	0.000
75	A	75	ILE	0	-0.010	0.001	20.540	0.012	0.012	0.000	0.000	0.000	0.000
76	A	76	MET	0	-0.011	0.019	23.232	-0.014	-0.014	0.000	0.000	0.000	0.000
77	A	77	THR	0	0.028	0.013	24.877	0.005	0.005	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.051	0.011	27.314	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.925	-0.952	28.252	0.057	0.057	0.000	0.000	0.000	0.000
80	A	80	THR	0	0.000	-0.023	24.494	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	81	PRO	0	-0.031	-0.005	26.432	0.001	0.001	0.000	0.000	0.000	0.000
82	A	82	ILE	0	-0.043	-0.033	20.500	0.001	0.001	0.000	0.000	0.000	0.000
83	A	83	ASN	0	0.025	0.045	19.863	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	84	ILE	0	-0.017	-0.010	18.199	0.010	0.010	0.000	0.000	0.000	0.000
85	A	85	PHE	0	0.033	-0.001	13.680	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	86	GLY	0	0.098	0.052	15.897	0.013	0.013	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.847	0.889	16.885	-0.061	-0.061	0.000	0.000	0.000	0.000
88	A	88	ASN	0	0.025	0.043	17.149	0.027	0.027	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.015	0.010	15.935	0.004	0.004	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.015	-0.011	11.813	0.057	0.057	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.048	-0.048	12.154	0.058	0.058	0.000	0.000	0.000	0.000
92	A	92	ALA	0	0.015	0.019	13.482	0.017	0.017	0.000	0.000	0.000	0.000
93	A	93	LEU	0	0.000	0.006	10.356	0.012	0.012	0.000	0.000	0.000	0.000
94	A	94	GLY	0	-0.020	-0.004	9.331	0.231	0.231	0.000	0.000	0.000	0.000
95	A	95	MET	0	-0.083	-0.038	6.926	0.245	0.245	0.000	0.000	0.000	0.000
96	A	96	SER	0	-0.017	-0.021	8.461	-0.118	-0.118	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.004	0.007	9.679	0.014	0.014	0.000	0.000	0.000	0.000
98	A	98	ASN	0	-0.002	0.001	9.010	0.030	0.030	0.000	0.000	0.000	0.000
99	A	99	PHE	0	0.029	0.024	11.494	-0.002	-0.002	0.000	0.000	0.000	0.000

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