FMO DATABASE

FMODB ID: N935Q

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

Total energy (hartree)

FMO2-HF: Electronic energy	-667082.550264
FMO2-HF: Nuclear repulsion	629630.771879
FMO2-HF: Total energy	-37451.778385
FMO2-MP2: Total energy	-37560.506128

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.
-3.68	-0.348	-0.018	-1.754	-1.56	0.003

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 : 0.034 / q_NPA : 0.019

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	-0.006	0.001	3.891	-3.301	0.031	-0.018	-1.754	-1.560	0.003
4	A	3	PHE	0	-0.010	0.008	5.852	-0.717	-0.717	0.000	0.000	0.000	0.000
5	A	4	PHE	0	0.022	-0.002	6.824	-0.075	-0.075	0.000	0.000	0.000	0.000
6	A	5	ASN	0	-0.038	-0.021	9.363	-0.032	-0.032	0.000	0.000	0.000	0.000
7	A	6	LYS	1	0.857	0.914	11.974	-0.215	-0.215	0.000	0.000	0.000	0.000
8	A	7	ILE	0	-0.024	-0.003	14.440	0.027	0.027	0.000	0.000	0.000	0.000
9	A	8	ILE	0	-0.005	-0.016	17.351	-0.022	-0.022	0.000	0.000	0.000	0.000
10	A	9	LEU	0	-0.017	0.007	20.439	0.008	0.008	0.000	0.000	0.000	0.000
11	A	10	ILE	0	0.035	-0.001	24.132	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	11	GLY	0	0.038	0.030	27.360	0.004	0.004	0.000	0.000	0.000	0.000
13	A	12	ARG	1	0.858	0.921	30.276	-0.044	-0.044	0.000	0.000	0.000	0.000
14	A	13	LEU	0	0.011	0.014	29.893	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	14	VAL	0	-0.027	-0.019	32.966	0.001	0.001	0.000	0.000	0.000	0.000
16	A	15	ARG	1	0.919	0.951	34.397	0.027	0.027	0.000	0.000	0.000	0.000
17	A	16	ASP	-1	-0.770	-0.868	34.049	-0.025	-0.025	0.000	0.000	0.000	0.000
18	A	17	PRO	0	-0.031	0.000	30.722	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	18	GLU	-1	-0.836	-0.881	31.469	-0.076	-0.076	0.000	0.000	0.000	0.000
20	A	19	GLU	-1	-0.806	-0.888	30.126	-0.133	-0.133	0.000	0.000	0.000	0.000
21	A	20	ARG	1	0.902	0.953	28.330	0.177	0.177	0.000	0.000	0.000	0.000
22	A	21	TYR	0	-0.018	-0.029	28.683	-0.017	-0.017	0.000	0.000	0.000	0.000
23	A	22	THR	0	-0.060	-0.028	25.730	-0.009	-0.009	0.000	0.000	0.000	0.000
24	A	23	LEU	0	0.028	-0.009	24.633	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	24	SER	0	-0.026	-0.020	26.661	0.023	0.023	0.000	0.000	0.000	0.000
26	A	25	GLY	0	0.060	0.052	23.626	-0.020	-0.020	0.000	0.000	0.000	0.000
27	A	26	THR	0	-0.013	-0.013	23.309	-0.014	-0.014	0.000	0.000	0.000	0.000
28	A	27	PRO	0	0.009	0.016	25.311	0.005	0.005	0.000	0.000	0.000	0.000
29	A	28	VAL	0	-0.005	0.004	23.827	-0.020	-0.020	0.000	0.000	0.000	0.000
30	A	29	THR	0	0.005	0.013	25.627	0.017	0.017	0.000	0.000	0.000	0.000
31	A	30	THR	0	-0.064	-0.016	25.962	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	31	PHE	0	0.090	0.029	26.089	0.005	0.005	0.000	0.000	0.000	0.000
33	A	32	THR	0	-0.013	-0.012	28.642	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	33	ILE	0	-0.004	0.004	26.365	0.000	0.000	0.000	0.000	0.000	0.000
35	A	34	ALA	0	0.009	0.011	30.431	0.000	0.000	0.000	0.000	0.000	0.000
36	A	35	VAL	0	-0.004	-0.020	27.476	0.002	0.002	0.000	0.000	0.000	0.000
37	A	36	ASP	-1	-0.910	-0.947	30.909	0.070	0.070	0.000	0.000	0.000	0.000
38	A	37	ARG	1	0.786	0.859	31.030	-0.083	-0.083	0.000	0.000	0.000	0.000
39	A	49	THR	0	0.046	0.024	35.158	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	50	THR	0	-0.029	-0.030	33.850	0.006	0.006	0.000	0.000	0.000	0.000
41	A	51	ASP	-1	-0.828	-0.847	29.183	0.082	0.082	0.000	0.000	0.000	0.000
42	A	52	PHE	0	0.007	-0.017	30.597	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	53	PHE	0	0.020	0.010	24.329	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	54	ARG	1	0.798	0.881	25.936	0.073	0.073	0.000	0.000	0.000	0.000
45	A	55	ILE	0	-0.010	0.003	23.308	0.000	0.000	0.000	0.000	0.000	0.000
46	A	56	VAL	0	0.001	-0.014	21.851	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	57	THR	0	0.008	0.003	21.591	0.006	0.006	0.000	0.000	0.000	0.000
48	A	58	PHE	0	0.071	0.008	19.649	-0.012	-0.012	0.000	0.000	0.000	0.000
49	A	59	GLY	0	0.053	0.030	21.789	0.009	0.009	0.000	0.000	0.000	0.000
50	A	60	ARG	1	0.908	0.911	22.887	0.143	0.143	0.000	0.000	0.000	0.000
51	A	61	LEU	0	-0.021	0.005	19.972	0.023	0.023	0.000	0.000	0.000	0.000
52	A	62	ALA	0	-0.013	-0.001	23.308	0.019	0.019	0.000	0.000	0.000	0.000
53	A	63	GLU	-1	-0.795	-0.883	25.534	-0.139	-0.139	0.000	0.000	0.000	0.000
54	A	64	PHE	0	-0.027	-0.006	25.922	0.012	0.012	0.000	0.000	0.000	0.000
55	A	65	ALA	0	0.018	-0.005	26.267	0.013	0.013	0.000	0.000	0.000	0.000
56	A	66	ARG	1	0.891	0.934	28.205	0.098	0.098	0.000	0.000	0.000	0.000
57	A	67	THR	0	-0.022	-0.022	31.195	0.004	0.004	0.000	0.000	0.000	0.000
58	A	68	TYR	0	-0.047	-0.006	30.166	0.004	0.004	0.000	0.000	0.000	0.000
59	A	69	LEU	0	-0.045	-0.001	27.859	0.011	0.011	0.000	0.000	0.000	0.000
60	A	70	THR	0	0.014	0.000	32.530	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	71	LYS	1	0.840	0.895	34.869	0.028	0.028	0.000	0.000	0.000	0.000
62	A	72	GLY	0	0.023	0.014	36.644	0.001	0.001	0.000	0.000	0.000	0.000
63	A	73	ARG	1	0.873	0.952	32.418	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	74	LEU	0	-0.012	0.000	31.280	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	75	VAL	0	-0.013	-0.014	27.413	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	76	LEU	0	0.033	0.023	21.889	0.009	0.009	0.000	0.000	0.000	0.000
67	A	77	VAL	0	-0.026	-0.024	21.514	-0.019	-0.019	0.000	0.000	0.000	0.000
68	A	78	GLU	-1	-0.736	-0.862	16.287	0.169	0.169	0.000	0.000	0.000	0.000
69	A	79	GLY	0	0.035	0.015	16.082	-0.041	-0.041	0.000	0.000	0.000	0.000
70	A	80	GLU	-1	-0.793	-0.839	12.050	-0.248	-0.248	0.000	0.000	0.000	0.000
71	A	81	MET	0	-0.003	0.006	15.584	-0.028	-0.028	0.000	0.000	0.000	0.000
72	A	82	ARG	1	0.769	0.855	13.048	0.287	0.287	0.000	0.000	0.000	0.000
73	A	83	MET	0	0.047	0.016	18.897	0.028	0.028	0.000	0.000	0.000	0.000
74	A	84	ARG	1	0.843	0.902	21.130	0.136	0.136	0.000	0.000	0.000	0.000
75	A	85	ARG	1	1.023	1.006	18.033	0.142	0.142	0.000	0.000	0.000	0.000
76	A	93	LYS	1	1.010	1.006	24.593	0.175	0.175	0.000	0.000	0.000	0.000
77	A	94	ARG	1	0.890	0.919	27.804	0.080	0.080	0.000	0.000	0.000	0.000
78	A	95	VAL	0	0.007	0.014	24.113	-0.015	-0.015	0.000	0.000	0.000	0.000
79	A	96	SER	0	0.029	0.017	25.256	0.013	0.013	0.000	0.000	0.000	0.000
80	A	97	PRO	0	-0.025	-0.009	23.565	-0.014	-0.014	0.000	0.000	0.000	0.000
81	A	98	GLU	-1	-0.832	-0.888	22.226	-0.150	-0.150	0.000	0.000	0.000	0.000
82	A	99	VAL	0	0.027	0.008	19.775	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	100	VAL	0	-0.015	-0.004	16.593	-0.012	-0.012	0.000	0.000	0.000	0.000
84	A	101	ALA	0	-0.002	0.000	17.255	0.010	0.010	0.000	0.000	0.000	0.000
85	A	102	ASN	0	0.001	-0.016	14.756	-0.020	-0.020	0.000	0.000	0.000	0.000
86	A	103	VAL	0	-0.033	-0.027	16.786	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	104	VAL	0	0.001	0.001	19.809	0.006	0.006	0.000	0.000	0.000	0.000
88	A	105	ARG	1	0.872	0.950	19.320	-0.115	-0.115	0.000	0.000	0.000	0.000
89	A	106	PHE	0	0.024	0.007	25.907	0.001	0.001	0.000	0.000	0.000	0.000
90	A	107	MET	0	-0.013	-0.009	28.118	0.012	0.012	0.000	0.000	0.000	0.000
91	A	108	ASP	-1	-0.791	-0.866	30.896	0.033	0.033	0.000	0.000	0.000	0.000

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