FMO DATABASE

FMODB ID: JL9R9

Calculation Name: 2Z17-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2Z17

Chain ID: A

ChEMBL ID:

UniProt ID: O60759

Base Structure: X-ray

Registration Date: 2023-09-19

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	OptH
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	94
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-644680.566411
FMO2-HF: Nuclear repulsion	607462.47797
FMO2-HF: Total energy	-37218.08844
FMO2-MP2: Total energy	-37325.218101

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:11:PHE)

Summations of interaction energy for fragment #1(A:11:PHE)

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.
-13.841	-4.472	4.657	-4.154	-9.873	-0.022

Interaction energy analysis for fragmet #1(A:11:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / q_NPA : -0.011

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	13	TRP	0	0.059	0.027	2.208	-3.594	-0.084	1.572	-1.597	-3.486	-0.003
4	A	14	SER	0	-0.037	-0.016	2.496	-5.260	-2.658	1.356	-1.357	-2.600	-0.017
5	A	15	GLN	0	-0.002	-0.017	4.472	0.129	0.177	-0.001	-0.006	-0.041	0.000
6	A	16	ARG	1	0.987	0.998	5.976	-0.270	-0.270	0.000	0.000	0.000	0.000
7	A	17	LYS	1	0.859	0.945	7.723	1.037	1.037	0.000	0.000	0.000	0.000
8	A	18	LEU	0	-0.011	0.010	10.742	0.018	0.018	0.000	0.000	0.000	0.000
9	A	19	VAL	0	0.011	-0.001	13.572	0.022	0.022	0.000	0.000	0.000	0.000
10	A	20	THR	0	0.000	-0.001	15.704	0.025	0.025	0.000	0.000	0.000	0.000
11	A	21	VAL	0	-0.031	0.010	17.017	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	22	GLU	-1	-0.932	-0.967	19.939	-0.112	-0.112	0.000	0.000	0.000	0.000
13	A	23	LYS	1	0.778	0.895	22.690	0.138	0.138	0.000	0.000	0.000	0.000
14	A	24	GLN	0	-0.007	-0.016	25.320	0.016	0.016	0.000	0.000	0.000	0.000
15	A	25	ASP	-1	-0.901	-0.963	27.855	-0.101	-0.101	0.000	0.000	0.000	0.000
16	A	26	ASN	0	-0.078	-0.038	29.438	0.002	0.002	0.000	0.000	0.000	0.000
17	A	27	GLU	-1	-0.800	-0.869	25.609	-0.161	-0.161	0.000	0.000	0.000	0.000
18	A	28	THR	0	-0.025	-0.029	21.954	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	29	PHE	0	0.036	-0.006	18.859	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	30	GLY	0	0.036	0.029	19.889	-0.011	-0.011	0.000	0.000	0.000	0.000
21	A	31	PHE	0	-0.009	0.003	14.438	-0.029	-0.029	0.000	0.000	0.000	0.000
22	A	32	GLU	-1	-0.903	-0.940	15.182	-0.261	-0.261	0.000	0.000	0.000	0.000
23	A	33	ILE	0	0.000	0.002	11.967	-0.083	-0.083	0.000	0.000	0.000	0.000
24	A	34	GLN	0	-0.022	-0.036	11.451	0.050	0.050	0.000	0.000	0.000	0.000
25	A	35	SER	0	0.014	0.018	10.385	-0.099	-0.099	0.000	0.000	0.000	0.000
26	A	36	TYR	0	-0.019	0.007	8.225	0.066	0.066	0.000	0.000	0.000	0.000
27	A	37	ARG	1	0.972	0.965	9.090	0.064	0.064	0.000	0.000	0.000	0.000
28	A	38	PRO	0	-0.032	0.016	9.076	0.007	0.007	0.000	0.000	0.000	0.000
29	A	39	GLN	0	0.015	0.003	11.135	0.031	0.031	0.000	0.000	0.000	0.000
30	A	40	ASN	0	-0.007	-0.039	11.575	0.001	0.001	0.000	0.000	0.000	0.000
31	A	41	GLN	0	0.051	0.066	12.236	0.000	0.000	0.000	0.000	0.000	0.000
32	A	42	ASN	0	-0.008	-0.040	9.672	0.008	0.008	0.000	0.000	0.000	0.000
33	A	43	ALA	0	-0.003	-0.009	9.341	0.021	0.021	0.000	0.000	0.000	0.000
34	A	44	CYS	0	-0.023	0.022	5.532	0.110	0.110	0.000	0.000	0.000	0.000
35	A	45	SER	0	-0.023	-0.035	6.359	0.252	0.252	0.000	0.000	0.000	0.000
36	A	46	SER	0	-0.002	0.006	7.306	-0.121	-0.121	0.000	0.000	0.000	0.000
37	A	47	GLU	-1	-0.934	-0.975	8.937	0.051	0.051	0.000	0.000	0.000	0.000
38	A	48	MET	0	-0.085	-0.035	8.283	-0.077	-0.077	0.000	0.000	0.000	0.000
39	A	49	PHE	0	0.055	0.033	3.720	-0.386	0.015	0.004	-0.083	-0.323	0.000
40	A	50	THR	0	0.033	0.016	7.034	0.058	0.058	0.000	0.000	0.000	0.000
41	A	51	LEU	0	-0.002	0.002	6.247	-0.179	-0.179	0.000	0.000	0.000	0.000
42	A	52	ILE	0	0.025	0.023	7.919	0.214	0.214	0.000	0.000	0.000	0.000
43	A	53	CYS	0	-0.071	-0.049	9.973	-0.052	-0.052	0.000	0.000	0.000	0.000
44	A	54	LYS	1	0.921	0.940	12.434	0.410	0.410	0.000	0.000	0.000	0.000
45	A	55	ILE	0	0.012	0.031	12.880	-0.017	-0.017	0.000	0.000	0.000	0.000
46	A	56	GLN	0	-0.003	0.002	16.769	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	57	GLU	-1	-0.891	-0.906	20.510	-0.277	-0.277	0.000	0.000	0.000	0.000
48	A	58	ASP	-1	-0.874	-0.936	22.039	-0.189	-0.189	0.000	0.000	0.000	0.000
49	A	59	SER	0	-0.120	-0.093	20.385	0.005	0.005	0.000	0.000	0.000	0.000
50	A	60	PRO	0	0.090	0.031	21.330	-0.019	-0.019	0.000	0.000	0.000	0.000
51	A	61	ALA	0	-0.008	-0.007	16.095	-0.013	-0.013	0.000	0.000	0.000	0.000
52	A	62	HIS	0	-0.012	0.006	16.813	-0.033	-0.033	0.000	0.000	0.000	0.000
53	A	63	CYS	0	0.001	-0.006	18.303	-0.014	-0.014	0.000	0.000	0.000	0.000
54	A	64	ALA	0	-0.063	-0.020	16.949	0.005	0.005	0.000	0.000	0.000	0.000
55	A	65	GLY	0	-0.005	0.009	15.884	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	66	LEU	0	-0.086	-0.043	11.607	-0.102	-0.102	0.000	0.000	0.000	0.000
57	A	67	GLN	0	-0.028	-0.064	10.615	0.000	0.000	0.000	0.000	0.000	0.000
58	A	68	ALA	0	0.002	0.004	9.980	-0.124	-0.124	0.000	0.000	0.000	0.000
59	A	69	GLY	0	0.011	0.009	7.457	0.040	0.040	0.000	0.000	0.000	0.000
60	A	70	ASP	-1	-0.817	-0.904	5.288	-1.956	-1.956	0.000	0.000	0.000	0.000
61	A	71	VAL	0	-0.019	-0.021	2.206	-0.543	-0.118	1.266	-0.338	-1.353	0.000
62	A	72	LEU	0	-0.021	-0.016	4.914	0.347	0.382	-0.001	-0.004	-0.031	0.000
63	A	73	ALA	0	0.013	0.026	7.109	0.078	0.078	0.000	0.000	0.000	0.000
64	A	74	ASN	0	-0.033	-0.036	8.744	0.083	0.083	0.000	0.000	0.000	0.000
65	A	75	ILE	0	0.024	0.011	12.273	-0.074	-0.074	0.000	0.000	0.000	0.000
66	A	76	ASN	0	0.026	0.017	14.935	0.022	0.022	0.000	0.000	0.000	0.000
67	A	77	GLY	0	-0.011	-0.003	16.819	0.017	0.017	0.000	0.000	0.000	0.000
68	A	78	VAL	0	-0.066	-0.031	16.348	0.035	0.035	0.000	0.000	0.000	0.000
69	A	79	SER	0	0.042	0.019	12.551	-0.038	-0.038	0.000	0.000	0.000	0.000
70	A	80	THR	0	-0.023	-0.031	9.891	0.013	0.013	0.000	0.000	0.000	0.000
71	A	81	GLU	-1	-0.911	-0.954	8.668	0.240	0.240	0.000	0.000	0.000	0.000
72	A	82	GLY	0	0.011	0.016	10.836	0.024	0.024	0.000	0.000	0.000	0.000
73	A	83	PHE	0	-0.078	-0.032	12.390	-0.016	-0.016	0.000	0.000	0.000	0.000
74	A	84	THR	0	-0.029	-0.033	13.013	-0.047	-0.047	0.000	0.000	0.000	0.000
75	A	85	TYR	0	0.034	-0.007	14.332	0.015	0.015	0.000	0.000	0.000	0.000
76	A	86	LYS	1	0.889	0.918	15.451	0.089	0.089	0.000	0.000	0.000	0.000
77	A	87	GLN	0	0.064	0.069	16.702	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	88	VAL	0	0.057	0.043	12.702	0.011	0.011	0.000	0.000	0.000	0.000
79	A	89	VAL	0	0.000	-0.002	15.892	0.000	0.000	0.000	0.000	0.000	0.000
80	A	90	ASP	-1	-0.860	-0.921	18.700	-0.094	-0.094	0.000	0.000	0.000	0.000
81	A	91	LEU	0	0.007	-0.005	16.814	0.008	0.008	0.000	0.000	0.000	0.000
82	A	92	ILE	0	0.039	0.047	15.030	0.009	0.009	0.000	0.000	0.000	0.000
83	A	93	ARG	1	0.922	0.958	19.305	0.128	0.128	0.000	0.000	0.000	0.000
84	A	94	SER	0	-0.142	-0.094	21.800	0.015	0.015	0.000	0.000	0.000	0.000
85	A	95	SER	0	-0.023	-0.006	21.082	0.013	0.013	0.000	0.000	0.000	0.000
86	A	96	GLY	0	0.019	0.029	23.251	0.000	0.000	0.000	0.000	0.000	0.000
87	A	97	ASN	0	-0.051	-0.030	24.352	-0.019	-0.019	0.000	0.000	0.000	0.000
88	A	98	LEU	0	0.035	0.023	22.420	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	99	LEU	0	-0.004	-0.009	16.489	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	100	THR	0	-0.002	-0.006	16.531	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	101	ILE	0	-0.040	-0.039	11.267	0.005	0.005	0.000	0.000	0.000	0.000
92	A	102	GLU	-1	-0.880	-0.915	10.150	0.112	0.112	0.000	0.000	0.000	0.000
93	A	103	THR	0	-0.081	-0.040	7.210	0.059	0.059	0.000	0.000	0.000	0.000
94	A	104	LEU	0	0.054	0.035	2.874	-3.547	-1.199	0.461	-0.769	-2.039	-0.002

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:PHE)