FMO DATABASE

FMODB ID: 85J3Y

Calculation Name: 1Z9F-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1Z9F

Chain ID: A

ChEMBL ID:

UniProt ID: Q9WZ73

Base Structure: X-ray

Registration Date: 2023-06-21

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	91
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-668584.054917
FMO2-HF: Nuclear repulsion	631132.75668
FMO2-HF: Total energy	-37451.298238
FMO2-MP2: Total energy	-37560.060248

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:0:HIS)

Summations of interaction energy for fragment #1(A:0:HIS)

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.
-2.334	0.468	-0.017	-1.346	-1.44	0.004

Interaction energy analysis for fragmet #1(A:0:HIS)

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 : 0.016

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	2	SER	0	-0.016	0.002	3.835	-2.363	0.439	-0.017	-1.346	-1.440	0.004
4	A	3	PHE	0	-0.008	-0.001	5.919	-0.517	-0.517	0.000	0.000	0.000	0.000
5	A	4	PHE	0	0.011	-0.005	7.170	-0.132	-0.132	0.000	0.000	0.000	0.000
6	A	5	ASN	0	-0.029	-0.014	9.752	0.022	0.022	0.000	0.000	0.000	0.000
7	A	6	LYS	1	0.871	0.929	12.484	-0.075	-0.075	0.000	0.000	0.000	0.000
8	A	7	ILE	0	-0.030	-0.012	14.384	0.036	0.036	0.000	0.000	0.000	0.000
9	A	8	ILE	0	0.014	-0.006	17.311	-0.026	-0.026	0.000	0.000	0.000	0.000
10	A	9	LEU	0	-0.023	0.009	20.362	0.013	0.013	0.000	0.000	0.000	0.000
11	A	10	ILE	0	0.041	0.003	23.968	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	11	GLY	0	0.045	0.031	27.056	0.007	0.007	0.000	0.000	0.000	0.000
13	A	12	ARG	1	0.861	0.931	29.935	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	13	LEU	0	0.026	0.037	29.873	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	14	VAL	0	-0.010	-0.010	32.749	0.003	0.003	0.000	0.000	0.000	0.000
16	A	15	ARG	1	0.938	0.957	34.369	0.057	0.057	0.000	0.000	0.000	0.000
17	A	16	ASP	-1	-0.793	-0.874	33.978	-0.058	-0.058	0.000	0.000	0.000	0.000
18	A	17	PRO	0	0.001	0.011	30.728	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	18	GLU	-1	-0.866	-0.909	31.474	-0.113	-0.113	0.000	0.000	0.000	0.000
20	A	19	GLU	-1	-0.838	-0.921	29.892	-0.187	-0.187	0.000	0.000	0.000	0.000
21	A	20	ARG	1	0.917	0.963	28.833	0.219	0.219	0.000	0.000	0.000	0.000
22	A	21	TYR	0	-0.036	-0.031	28.969	-0.015	-0.015	0.000	0.000	0.000	0.000
23	A	22	THR	0	-0.100	-0.065	25.357	-0.009	-0.009	0.000	0.000	0.000	0.000
24	A	23	LEU	0	0.096	0.022	24.194	0.013	0.013	0.000	0.000	0.000	0.000
25	A	24	SER	0	-0.057	-0.030	26.391	0.025	0.025	0.000	0.000	0.000	0.000
26	A	25	GLY	0	0.089	0.061	24.096	-0.015	-0.015	0.000	0.000	0.000	0.000
27	A	26	THR	0	-0.047	-0.030	23.472	-0.027	-0.027	0.000	0.000	0.000	0.000
28	A	27	PRO	0	0.024	0.048	25.308	0.006	0.006	0.000	0.000	0.000	0.000
29	A	28	VAL	0	-0.009	-0.008	24.309	-0.020	-0.020	0.000	0.000	0.000	0.000
30	A	29	THR	0	0.022	0.027	25.970	0.022	0.022	0.000	0.000	0.000	0.000
31	A	30	THR	0	-0.070	-0.028	26.137	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	31	PHE	0	0.064	0.019	25.766	0.008	0.008	0.000	0.000	0.000	0.000
33	A	32	THR	0	-0.004	0.010	27.956	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	33	ILE	0	-0.015	-0.007	25.891	0.001	0.001	0.000	0.000	0.000	0.000
35	A	34	ALA	0	-0.023	-0.013	30.062	0.001	0.001	0.000	0.000	0.000	0.000
36	A	35	VAL	0	-0.003	-0.021	27.097	0.001	0.001	0.000	0.000	0.000	0.000
37	A	36	ASP	-1	-0.931	-0.959	30.456	0.039	0.039	0.000	0.000	0.000	0.000
38	A	37	ARG	1	0.805	0.874	31.217	-0.050	-0.050	0.000	0.000	0.000	0.000
39	A	49	THR	0	0.056	0.030	34.962	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	50	THR	0	-0.050	-0.045	33.262	0.005	0.005	0.000	0.000	0.000	0.000
41	A	51	ASP	-1	-0.819	-0.843	29.025	0.047	0.047	0.000	0.000	0.000	0.000
42	A	52	PHE	0	0.007	-0.012	30.505	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	53	PHE	0	0.032	0.017	24.279	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	54	ARG	1	0.818	0.896	26.192	0.113	0.113	0.000	0.000	0.000	0.000
45	A	55	ILE	0	-0.002	-0.005	22.940	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	56	VAL	0	-0.001	-0.008	21.878	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	57	THR	0	0.003	0.000	21.621	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	58	PHE	0	0.063	0.008	19.880	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	59	GLY	0	0.042	0.026	21.805	0.000	0.000	0.000	0.000	0.000	0.000
50	A	60	ARG	1	0.923	0.920	23.046	0.201	0.201	0.000	0.000	0.000	0.000
51	A	61	LEU	0	-0.005	0.017	20.190	0.026	0.026	0.000	0.000	0.000	0.000
52	A	62	ALA	0	0.005	0.008	23.661	0.023	0.023	0.000	0.000	0.000	0.000
53	A	63	GLU	-1	-0.800	-0.892	25.775	-0.194	-0.194	0.000	0.000	0.000	0.000
54	A	64	PHE	0	-0.058	-0.025	26.115	0.015	0.015	0.000	0.000	0.000	0.000
55	A	65	ALA	0	0.021	-0.007	26.533	0.016	0.016	0.000	0.000	0.000	0.000
56	A	66	ARG	1	0.967	0.990	28.451	0.133	0.133	0.000	0.000	0.000	0.000
57	A	67	THR	0	-0.025	-0.020	31.419	0.006	0.006	0.000	0.000	0.000	0.000
58	A	68	TYR	0	-0.067	-0.016	30.439	0.006	0.006	0.000	0.000	0.000	0.000
59	A	69	LEU	0	-0.058	-0.014	27.642	0.011	0.011	0.000	0.000	0.000	0.000
60	A	70	THR	0	0.020	0.004	32.326	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	71	LYS	1	0.833	0.887	34.893	0.054	0.054	0.000	0.000	0.000	0.000
62	A	72	GLY	0	0.000	0.002	36.353	0.002	0.002	0.000	0.000	0.000	0.000
63	A	73	ARG	1	0.888	0.961	32.391	0.032	0.032	0.000	0.000	0.000	0.000
64	A	74	LEU	0	-0.020	-0.004	30.944	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	75	VAL	0	0.009	-0.007	27.145	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	76	LEU	0	0.011	0.009	21.420	0.008	0.008	0.000	0.000	0.000	0.000
67	A	77	VAL	0	-0.034	-0.037	21.161	-0.020	-0.020	0.000	0.000	0.000	0.000
68	A	78	GLU	-1	-0.799	-0.874	15.540	0.050	0.050	0.000	0.000	0.000	0.000
69	A	79	GLY	0	0.040	0.016	15.887	-0.045	-0.045	0.000	0.000	0.000	0.000
70	A	80	GLU	-1	-0.821	-0.854	11.866	-0.428	-0.428	0.000	0.000	0.000	0.000
71	A	81	MET	0	0.015	0.015	15.654	-0.011	-0.011	0.000	0.000	0.000	0.000
72	A	82	ARG	1	0.772	0.859	12.796	0.420	0.420	0.000	0.000	0.000	0.000
73	A	83	MET	0	0.029	0.016	18.823	0.029	0.029	0.000	0.000	0.000	0.000
74	A	84	ARG	1	0.863	0.919	21.121	0.187	0.187	0.000	0.000	0.000	0.000
75	A	85	ARG	1	1.030	1.035	17.786	0.178	0.178	0.000	0.000	0.000	0.000
76	A	93	LYS	1	0.976	0.979	24.115	0.188	0.188	0.000	0.000	0.000	0.000
77	A	94	ARG	1	0.926	0.938	27.252	0.091	0.091	0.000	0.000	0.000	0.000
78	A	95	VAL	0	-0.017	-0.014	23.956	-0.008	-0.008	0.000	0.000	0.000	0.000
79	A	96	SER	0	0.040	0.022	25.850	0.020	0.020	0.000	0.000	0.000	0.000
80	A	97	PRO	0	-0.027	-0.014	23.295	-0.023	-0.023	0.000	0.000	0.000	0.000
81	A	98	GLU	-1	-0.848	-0.901	22.223	-0.198	-0.198	0.000	0.000	0.000	0.000
82	A	99	VAL	0	0.047	0.012	19.363	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	100	VAL	0	-0.023	0.002	16.870	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	101	ALA	0	0.004	0.003	17.290	0.003	0.003	0.000	0.000	0.000	0.000
85	A	102	ASN	0	-0.039	-0.054	14.892	-0.039	-0.039	0.000	0.000	0.000	0.000
86	A	103	VAL	0	-0.033	-0.023	17.120	0.003	0.003	0.000	0.000	0.000	0.000
87	A	104	VAL	0	0.024	0.006	19.854	0.007	0.007	0.000	0.000	0.000	0.000
88	A	105	ARG	1	0.951	0.994	19.836	-0.030	-0.030	0.000	0.000	0.000	0.000
89	A	106	PHE	0	0.030	0.011	25.963	0.004	0.004	0.000	0.000	0.000	0.000
90	A	107	MET	0	-0.028	-0.010	27.894	0.007	0.007	0.000	0.000	0.000	0.000
91	A	108	ASP	-1	-0.807	-0.890	30.626	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:HIS)