FMO DATABASE

FMODB ID: QN84Y

Calculation Name: 1OAZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1OAZ

Chain ID: A

ChEMBL ID:

UniProt ID: P01724

Base Structure: X-ray

Registration Date: 2023-09-26

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	115
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-869819.155629
FMO2-HF: Nuclear repulsion	826011.566007
FMO2-HF: Total energy	-43807.589622
FMO2-MP2: Total energy	-43935.864912

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:SER)

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

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.
-4.538	-2.106	7.957	-3.903	-6.485	0.019

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.030 / q_NPA : -0.040

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	3	LYS	1	0.796	0.889	2.635	-1.370	1.091	0.163	-1.169	-1.455	0.001
4	A	4	ILE	0	-0.059	-0.015	2.809	-0.665	0.666	0.858	-0.617	-1.573	0.008
5	A	5	ILE	0	0.028	0.019	5.126	-1.304	-1.299	-0.001	-0.003	-0.001	0.000
6	A	6	HIS	0	-0.025	-0.012	8.617	0.255	0.255	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.000	0.011	9.808	-0.114	-0.114	0.000	0.000	0.000	0.000
8	A	8	THR	0	-0.006	-0.017	13.498	-0.016	-0.016	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.764	-0.870	16.916	0.310	0.310	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.963	-0.987	20.223	0.141	0.141	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.072	-0.030	17.327	-0.033	-0.033	0.000	0.000	0.000	0.000
12	A	12	PHE	0	0.028	0.009	16.529	0.035	0.035	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.868	-0.948	19.061	0.196	0.196	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.043	-0.025	19.507	-0.010	-0.010	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.857	-0.913	14.426	0.218	0.218	0.000	0.000	0.000	0.000
16	A	16	VAL	0	-0.020	-0.008	14.517	0.043	0.043	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.067	-0.019	17.036	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.837	0.907	20.788	-0.189	-0.189	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.030	0.022	17.407	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.950	-0.971	18.156	0.194	0.194	0.000	0.000	0.000	0.000
21	A	21	GLY	0	-0.011	-0.005	18.128	0.040	0.040	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.068	-0.042	16.920	0.001	0.001	0.000	0.000	0.000	0.000
23	A	23	ILE	0	0.080	0.047	13.580	0.051	0.051	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.016	0.001	12.481	-0.063	-0.063	0.000	0.000	0.000	0.000
25	A	25	VAL	0	0.043	0.011	12.825	0.053	0.053	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.831	-0.899	9.700	1.837	1.837	0.000	0.000	0.000	0.000
27	A	27	PHE	0	0.009	-0.001	11.836	0.020	0.020	0.000	0.000	0.000	0.000
28	A	28	TRP	0	0.003	-0.007	9.337	-0.021	-0.021	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.052	-0.010	12.998	-0.073	-0.073	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.910	-0.952	10.865	1.067	1.067	0.000	0.000	0.000	0.000
31	A	31	TRP	0	0.062	0.053	13.964	-0.053	-0.053	0.000	0.000	0.000	0.000
32	A	32	CYS	0	-0.048	-0.030	14.124	0.068	0.068	0.000	0.000	0.000	0.000
33	A	33	GLY	0	-0.036	-0.030	15.992	-0.048	-0.048	0.000	0.000	0.000	0.000
34	A	34	PRO	0	-0.010	0.000	19.087	-0.021	-0.021	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.004	0.003	21.072	0.032	0.032	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.901	-0.950	21.276	0.403	0.403	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-1.016	-1.006	24.884	0.181	0.181	0.000	0.000	0.000	0.000
38	A	38	SER	0	0.052	0.045	28.660	-0.013	-0.013	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.857	-0.936	25.577	0.219	0.219	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.945	-0.972	27.270	0.157	0.157	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.857	0.932	28.451	-0.194	-0.194	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.851	0.927	23.276	-0.215	-0.215	0.000	0.000	0.000	0.000
43	A	43	TYR	0	0.015	-0.051	22.767	-0.022	-0.022	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.862	-0.910	19.873	0.350	0.350	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.094	-0.037	19.608	0.021	0.021	0.000	0.000	0.000	0.000
46	A	46	VAL	0	-0.031	-0.015	18.989	0.020	0.020	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.107	0.055	17.011	0.017	0.017	0.000	0.000	0.000	0.000
48	A	48	PRO	0	-0.068	-0.017	16.923	0.006	0.006	0.000	0.000	0.000	0.000
49	A	49	CYS	0	-0.020	-0.029	12.507	0.089	0.089	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.959	0.981	11.496	-1.483	-1.483	0.000	0.000	0.000	0.000
51	A	51	MET	0	-0.008	-0.020	6.278	0.132	0.132	0.000	0.000	0.000	0.000
52	A	52	ILE	0	-0.033	-0.040	5.886	0.935	0.935	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.074	0.037	6.060	-0.351	-0.351	0.000	0.000	0.000	0.000
54	A	54	PRO	0	0.013	0.006	1.739	-0.556	-1.729	6.926	-2.489	-3.263	0.010
55	A	55	ILE	0	-0.060	-0.020	3.238	-1.943	-2.179	0.012	0.383	-0.159	0.000
56	A	56	LEU	0	-0.030	-0.031	6.823	-0.513	-0.513	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.783	-0.893	5.758	2.728	2.728	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.904	-0.936	4.443	-0.175	-0.131	-0.001	-0.008	-0.034	0.000
59	A	59	ILE	0	-0.108	-0.033	8.110	-0.422	-0.422	0.000	0.000	0.000	0.000
60	A	67	LEU	0	0.005	0.001	12.320	-0.083	-0.083	0.000	0.000	0.000	0.000
61	A	68	THR	0	-0.030	-0.018	9.751	0.061	0.061	0.000	0.000	0.000	0.000
62	A	69	VAL	0	-0.035	-0.012	8.085	-0.302	-0.302	0.000	0.000	0.000	0.000
63	A	70	ALA	0	0.040	0.035	8.269	0.348	0.348	0.000	0.000	0.000	0.000
64	A	71	LYS	1	0.833	0.886	5.363	-2.614	-2.614	0.000	0.000	0.000	0.000
65	A	72	LEU	0	-0.013	0.007	9.630	-0.233	-0.233	0.000	0.000	0.000	0.000
66	A	73	ASN	0	0.027	0.024	12.500	0.019	0.019	0.000	0.000	0.000	0.000
67	A	74	ILE	0	0.063	0.007	14.190	-0.066	-0.066	0.000	0.000	0.000	0.000
68	A	75	ASP	-1	-0.886	-0.929	17.507	0.330	0.330	0.000	0.000	0.000	0.000
69	A	76	GLN	0	-0.117	-0.059	14.423	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	77	ASN	0	-0.062	-0.033	15.490	-0.064	-0.064	0.000	0.000	0.000	0.000
71	A	78	PRO	0	0.043	0.020	19.118	0.036	0.036	0.000	0.000	0.000	0.000
72	A	79	GLY	0	0.002	0.017	21.874	-0.013	-0.013	0.000	0.000	0.000	0.000
73	A	80	THR	0	-0.040	-0.070	18.258	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	81	ALA	0	0.027	0.015	19.882	0.005	0.005	0.000	0.000	0.000	0.000
75	A	82	PRO	0	-0.003	-0.013	21.491	0.000	0.000	0.000	0.000	0.000	0.000
76	A	83	LYS	1	0.840	0.946	21.787	-0.286	-0.286	0.000	0.000	0.000	0.000
77	A	84	TYR	0	-0.024	-0.015	20.707	-0.022	-0.022	0.000	0.000	0.000	0.000
78	A	85	GLY	0	-0.023	0.004	24.775	0.007	0.007	0.000	0.000	0.000	0.000
79	A	86	ILE	0	-0.035	-0.019	19.262	0.003	0.003	0.000	0.000	0.000	0.000
80	A	87	ARG	1	0.966	0.977	23.279	-0.263	-0.263	0.000	0.000	0.000	0.000
81	A	88	GLY	0	0.020	0.012	22.701	-0.026	-0.026	0.000	0.000	0.000	0.000
82	A	89	ILE	0	-0.056	0.030	16.164	0.048	0.048	0.000	0.000	0.000	0.000
83	A	90	PRO	0	-0.033	-0.008	15.074	-0.013	-0.013	0.000	0.000	0.000	0.000
84	A	91	THR	0	-0.017	-0.042	16.878	-0.028	-0.028	0.000	0.000	0.000	0.000
85	A	92	LEU	0	-0.061	-0.024	12.928	0.068	0.068	0.000	0.000	0.000	0.000
86	A	93	LEU	0	0.018	0.005	16.466	-0.076	-0.076	0.000	0.000	0.000	0.000
87	A	94	LEU	0	-0.031	-0.009	16.997	0.072	0.072	0.000	0.000	0.000	0.000
88	A	95	PHE	0	0.057	0.001	17.600	-0.075	-0.075	0.000	0.000	0.000	0.000
89	A	96	LYS	1	0.926	0.970	19.005	-0.346	-0.346	0.000	0.000	0.000	0.000
90	A	97	ASN	0	-0.035	-0.032	21.534	-0.014	-0.014	0.000	0.000	0.000	0.000
91	A	98	GLY	0	0.041	0.034	22.027	-0.027	-0.027	0.000	0.000	0.000	0.000
92	A	99	GLU	-1	-0.947	-0.968	23.212	0.236	0.236	0.000	0.000	0.000	0.000
93	A	100	VAL	0	-0.024	-0.020	21.708	0.045	0.045	0.000	0.000	0.000	0.000
94	A	101	ALA	0	-0.032	0.013	22.313	-0.029	-0.029	0.000	0.000	0.000	0.000
95	A	102	ALA	0	0.031	0.002	22.201	-0.027	-0.027	0.000	0.000	0.000	0.000
96	A	103	THR	0	0.000	-0.005	20.821	0.047	0.047	0.000	0.000	0.000	0.000
97	A	104	LYS	1	0.864	0.944	17.488	-0.667	-0.667	0.000	0.000	0.000	0.000
98	A	105	VAL	0	0.048	0.017	19.045	0.066	0.066	0.000	0.000	0.000	0.000
99	A	106	GLY	0	0.034	0.019	20.382	-0.031	-0.031	0.000	0.000	0.000	0.000
100	A	107	ALA	0	-0.028	-0.020	16.128	0.015	0.015	0.000	0.000	0.000	0.000
101	A	108	LEU	0	-0.020	0.003	15.317	-0.082	-0.082	0.000	0.000	0.000	0.000
102	A	109	SER	0	0.018	-0.005	15.273	0.112	0.112	0.000	0.000	0.000	0.000
103	A	110	LYS	1	0.996	0.981	11.136	-0.786	-0.786	0.000	0.000	0.000	0.000
104	A	111	GLY	0	-0.013	-0.009	14.422	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	112	GLN	0	0.091	0.060	17.733	0.015	0.015	0.000	0.000	0.000	0.000
106	A	113	LEU	0	-0.013	-0.005	11.960	-0.015	-0.015	0.000	0.000	0.000	0.000
107	A	114	LYS	1	0.948	0.980	15.901	-0.460	-0.460	0.000	0.000	0.000	0.000
108	A	115	GLU	-1	-0.909	-0.956	16.919	0.381	0.381	0.000	0.000	0.000	0.000
109	A	116	PHE	0	-0.038	-0.008	17.108	-0.030	-0.030	0.000	0.000	0.000	0.000
110	A	117	LEU	0	0.010	0.009	13.386	-0.026	-0.026	0.000	0.000	0.000	0.000
111	A	118	ASP	-1	-0.846	-0.963	18.119	0.474	0.474	0.000	0.000	0.000	0.000
112	A	119	ALA	0	-0.077	-0.017	20.560	-0.051	-0.051	0.000	0.000	0.000	0.000
113	A	120	ASN	0	-0.055	-0.043	20.737	-0.038	-0.038	0.000	0.000	0.000	0.000
114	A	121	LEU	0	-0.065	-0.003	16.722	-0.019	-0.019	0.000	0.000	0.000	0.000
115	A	122	ALA	0	-0.016	0.001	21.182	-0.036	-0.036	0.000	0.000	0.000	0.000

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