FMO DATABASE

FMODB ID: K2RZ3

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

Total energy (hartree)

FMO2-HF: Electronic energy	-873604.8322
FMO2-HF: Nuclear repulsion	829796.115827
FMO2-HF: Total energy	-43808.716373
FMO2-MP2: Total energy	-43936.984556

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.
-4.41	-1.354	5.613	-2.75	-5.922	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 : -0.014 / q_NPA : -0.031

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	0.873	2.951	-0.691	1.354	0.033	-0.912	-1.166	0.000
4	A	4	ILE	0	-0.050	-0.007	3.031	-0.318	1.066	0.391	-0.558	-1.218	0.006
5	A	5	ILE	0	0.032	0.020	5.216	-1.141	-1.134	-0.001	-0.002	-0.005	0.000
6	A	6	HIS	0	-0.021	-0.012	8.738	0.323	0.323	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.006	0.003	9.912	-0.140	-0.140	0.000	0.000	0.000	0.000
8	A	8	THR	0	-0.001	-0.013	13.535	-0.022	-0.022	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.737	-0.851	16.978	0.273	0.273	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.974	-0.981	20.257	0.120	0.120	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.041	-0.041	17.371	-0.020	-0.020	0.000	0.000	0.000	0.000
12	A	12	PHE	0	0.041	0.021	16.858	0.015	0.015	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.792	-0.894	18.676	0.189	0.189	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.044	-0.028	19.454	-0.010	-0.010	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.856	-0.910	14.621	0.156	0.156	0.000	0.000	0.000	0.000
16	A	16	VAL	0	-0.056	-0.023	14.837	0.068	0.068	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.082	-0.028	17.388	0.005	0.005	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.766	0.869	20.857	-0.172	-0.172	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.028	0.026	17.066	-0.024	-0.024	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.912	-0.960	18.077	0.203	0.203	0.000	0.000	0.000	0.000
21	A	21	GLY	0	-0.021	-0.019	17.927	0.059	0.059	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.078	-0.046	17.263	-0.012	-0.012	0.000	0.000	0.000	0.000
23	A	23	ILE	0	0.050	0.038	13.185	0.058	0.058	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.023	-0.016	12.355	-0.053	-0.053	0.000	0.000	0.000	0.000
25	A	25	VAL	0	0.024	0.014	12.747	0.080	0.080	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.823	-0.909	10.039	1.684	1.684	0.000	0.000	0.000	0.000
27	A	27	PHE	0	0.028	0.011	12.062	-0.026	-0.026	0.000	0.000	0.000	0.000
28	A	28	TRP	0	-0.015	-0.025	9.775	0.065	0.065	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.057	0.006	13.403	-0.085	-0.085	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.903	-0.946	10.572	1.106	1.106	0.000	0.000	0.000	0.000
31	A	31	TRP	0	0.038	0.034	14.129	-0.033	-0.033	0.000	0.000	0.000	0.000
32	A	32	CYS	0	-0.049	-0.033	14.683	0.085	0.085	0.000	0.000	0.000	0.000
33	A	33	GLY	0	-0.059	-0.040	16.368	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	34	PRO	0	-0.034	0.004	19.547	-0.027	-0.027	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.009	-0.006	21.588	0.035	0.035	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.899	-0.954	21.196	0.394	0.394	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-1.028	-1.009	24.739	0.182	0.182	0.000	0.000	0.000	0.000
38	A	38	SER	0	0.042	0.017	28.371	-0.019	-0.019	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.824	-0.902	25.682	0.211	0.211	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.843	-0.905	27.269	0.167	0.167	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.752	0.870	28.454	-0.185	-0.185	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.873	0.930	23.311	-0.215	-0.215	0.000	0.000	0.000	0.000
43	A	43	TYR	0	-0.002	-0.034	23.062	-0.024	-0.024	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.843	-0.936	20.298	0.345	0.345	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.055	-0.006	19.889	0.016	0.016	0.000	0.000	0.000	0.000
46	A	46	VAL	0	-0.054	-0.015	19.117	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.093	0.037	17.630	0.036	0.036	0.000	0.000	0.000	0.000
48	A	48	PRO	0	-0.082	-0.030	16.644	0.034	0.034	0.000	0.000	0.000	0.000
49	A	49	CYS	0	0.006	-0.021	12.368	0.064	0.064	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.903	0.968	11.726	-1.234	-1.234	0.000	0.000	0.000	0.000
51	A	51	MET	0	-0.010	-0.006	6.669	0.151	0.151	0.000	0.000	0.000	0.000
52	A	52	ILE	0	-0.045	-0.044	6.188	0.728	0.728	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.062	0.042	6.278	-0.199	-0.199	0.000	0.000	0.000	0.000
54	A	54	PRO	0	0.067	0.025	1.860	-1.910	-1.642	5.188	-2.222	-3.234	0.013
55	A	55	ILE	0	-0.059	-0.017	3.030	-1.873	-2.617	0.003	0.972	-0.231	0.000
56	A	56	LEU	0	-0.044	-0.031	6.548	-0.744	-0.744	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.732	-0.866	5.339	2.819	2.819	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.883	-0.907	4.198	-0.213	-0.117	-0.001	-0.028	-0.068	0.000
59	A	59	ILE	0	-0.121	-0.063	7.642	-0.466	-0.466	0.000	0.000	0.000	0.000
60	A	67	LEU	0	0.019	0.014	12.470	-0.059	-0.059	0.000	0.000	0.000	0.000
61	A	68	THR	0	-0.070	-0.047	9.103	-0.039	-0.039	0.000	0.000	0.000	0.000
62	A	69	VAL	0	-0.052	-0.017	7.865	-0.333	-0.333	0.000	0.000	0.000	0.000
63	A	70	ALA	0	0.047	0.037	8.088	0.405	0.405	0.000	0.000	0.000	0.000
64	A	71	LYS	1	0.842	0.896	5.953	-2.085	-2.085	0.000	0.000	0.000	0.000
65	A	72	LEU	0	-0.007	0.005	9.834	-0.232	-0.232	0.000	0.000	0.000	0.000
66	A	73	ASN	0	0.009	0.024	12.819	0.003	0.003	0.000	0.000	0.000	0.000
67	A	74	ILE	0	0.081	0.012	14.168	-0.066	-0.066	0.000	0.000	0.000	0.000
68	A	75	ASP	-1	-0.904	-0.949	17.823	0.312	0.312	0.000	0.000	0.000	0.000
69	A	76	GLN	0	-0.086	-0.054	14.576	-0.016	-0.016	0.000	0.000	0.000	0.000
70	A	77	ASN	0	-0.058	-0.019	15.710	-0.068	-0.068	0.000	0.000	0.000	0.000
71	A	78	PRO	0	0.035	0.013	19.328	0.027	0.027	0.000	0.000	0.000	0.000
72	A	79	GLY	0	-0.007	0.011	22.361	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	80	THR	0	-0.022	-0.064	18.744	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	81	ALA	0	0.020	0.021	20.323	0.011	0.011	0.000	0.000	0.000	0.000
75	A	82	PRO	0	0.002	-0.011	21.749	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	83	LYS	1	0.798	0.917	21.642	-0.261	-0.261	0.000	0.000	0.000	0.000
77	A	84	TYR	0	-0.026	-0.015	20.175	-0.019	-0.019	0.000	0.000	0.000	0.000
78	A	85	GLY	0	-0.024	0.000	24.733	0.012	0.012	0.000	0.000	0.000	0.000
79	A	86	ILE	0	-0.037	-0.011	19.608	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	87	ARG	1	0.965	0.971	23.745	-0.273	-0.273	0.000	0.000	0.000	0.000
81	A	88	GLY	0	0.038	0.023	22.626	-0.026	-0.026	0.000	0.000	0.000	0.000
82	A	89	ILE	0	-0.032	0.032	16.339	0.044	0.044	0.000	0.000	0.000	0.000
83	A	90	PRO	0	-0.021	-0.008	14.431	-0.022	-0.022	0.000	0.000	0.000	0.000
84	A	91	THR	0	-0.008	-0.038	16.307	0.067	0.067	0.000	0.000	0.000	0.000
85	A	92	LEU	0	-0.026	0.002	12.865	0.054	0.054	0.000	0.000	0.000	0.000
86	A	93	LEU	0	0.010	0.001	16.387	-0.106	-0.106	0.000	0.000	0.000	0.000
87	A	94	LEU	0	-0.028	-0.005	16.686	0.093	0.093	0.000	0.000	0.000	0.000
88	A	95	PHE	0	0.030	0.007	17.523	-0.077	-0.077	0.000	0.000	0.000	0.000
89	A	96	LYS	1	0.957	0.962	18.629	-0.331	-0.331	0.000	0.000	0.000	0.000
90	A	97	ASN	0	-0.033	-0.023	21.331	-0.014	-0.014	0.000	0.000	0.000	0.000
91	A	98	GLY	0	0.061	0.049	22.102	-0.029	-0.029	0.000	0.000	0.000	0.000
92	A	99	GLU	-1	-0.961	-0.970	23.412	0.235	0.235	0.000	0.000	0.000	0.000
93	A	100	VAL	0	-0.026	-0.020	21.622	0.037	0.037	0.000	0.000	0.000	0.000
94	A	101	ALA	0	-0.006	0.011	22.203	-0.025	-0.025	0.000	0.000	0.000	0.000
95	A	102	ALA	0	0.021	0.007	21.696	-0.022	-0.022	0.000	0.000	0.000	0.000
96	A	103	THR	0	-0.016	-0.015	20.638	0.041	0.041	0.000	0.000	0.000	0.000
97	A	104	LYS	1	0.826	0.912	17.745	-0.696	-0.696	0.000	0.000	0.000	0.000
98	A	105	VAL	0	0.058	0.038	19.076	0.068	0.068	0.000	0.000	0.000	0.000
99	A	106	GLY	0	0.040	0.023	20.681	-0.013	-0.013	0.000	0.000	0.000	0.000
100	A	107	ALA	0	0.025	0.015	16.650	0.055	0.055	0.000	0.000	0.000	0.000
101	A	108	LEU	0	-0.042	-0.018	15.320	-0.087	-0.087	0.000	0.000	0.000	0.000
102	A	109	SER	0	0.013	-0.010	15.408	0.113	0.113	0.000	0.000	0.000	0.000
103	A	110	LYS	1	0.937	0.959	10.225	-1.075	-1.075	0.000	0.000	0.000	0.000
104	A	111	GLY	0	-0.007	0.007	14.085	0.005	0.005	0.000	0.000	0.000	0.000
105	A	112	GLN	0	0.107	0.070	17.490	0.034	0.034	0.000	0.000	0.000	0.000
106	A	113	LEU	0	-0.023	-0.011	11.765	-0.014	-0.014	0.000	0.000	0.000	0.000
107	A	114	LYS	1	0.918	0.970	15.393	-0.490	-0.490	0.000	0.000	0.000	0.000
108	A	115	GLU	-1	-0.928	-0.968	16.522	0.399	0.399	0.000	0.000	0.000	0.000
109	A	116	PHE	0	-0.022	-0.010	16.875	-0.033	-0.033	0.000	0.000	0.000	0.000
110	A	117	LEU	0	0.027	0.016	13.107	-0.021	-0.021	0.000	0.000	0.000	0.000
111	A	118	ASP	-1	-0.825	-0.942	17.788	0.470	0.470	0.000	0.000	0.000	0.000
112	A	119	ALA	0	-0.071	-0.027	20.278	-0.048	-0.048	0.000	0.000	0.000	0.000
113	A	120	ASN	0	-0.052	-0.039	20.266	-0.052	-0.052	0.000	0.000	0.000	0.000
114	A	121	LEU	0	-0.071	-0.019	16.509	-0.013	-0.013	0.000	0.000	0.000	0.000
115	A	122	ALA	0	-0.028	0.001	20.926	-0.044	-0.044	0.000	0.000	0.000	0.000

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