FMO DATABASE

FMODB ID: 39V4L

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

Total energy (hartree)

FMO2-HF: Electronic energy	-643946.360798
FMO2-HF: Nuclear repulsion	606727.131897
FMO2-HF: Total energy	-37219.228902
FMO2-MP2: Total energy	-37326.176524

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.
-16.243	-5.985	3.47	-4.098	-9.629	-0.019

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 : -0.007 / q_NPA : -0.012

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

Sort

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	0.038	0.017	2.291	-3.146	0.212	0.959	-1.404	-2.912	0.002
4	A	14	SER	0	-0.016	-0.019	2.614	-6.440	-3.532	0.879	-1.460	-2.328	-0.018
5	A	15	GLN	0	0.016	0.006	4.493	-0.156	-0.076	-0.001	-0.008	-0.070	0.000
6	A	16	ARG	1	0.899	0.944	5.606	-0.174	-0.174	0.000	0.000	0.000	0.000
7	A	17	LYS	1	0.807	0.894	7.317	1.330	1.330	0.000	0.000	0.000	0.000
8	A	18	LEU	0	-0.023	-0.005	10.352	0.003	0.003	0.000	0.000	0.000	0.000
9	A	19	VAL	0	0.003	0.002	13.239	0.036	0.036	0.000	0.000	0.000	0.000
10	A	20	THR	0	-0.011	-0.020	15.337	0.016	0.016	0.000	0.000	0.000	0.000
11	A	21	VAL	0	-0.036	0.003	16.869	0.002	0.002	0.000	0.000	0.000	0.000
12	A	22	GLU	-1	-0.944	-0.969	19.732	-0.145	-0.145	0.000	0.000	0.000	0.000
13	A	23	LYS	1	0.782	0.904	22.688	0.167	0.167	0.000	0.000	0.000	0.000
14	A	24	GLN	0	-0.017	-0.033	25.133	0.027	0.027	0.000	0.000	0.000	0.000
15	A	25	ASP	-1	-0.873	-0.943	27.687	-0.126	-0.126	0.000	0.000	0.000	0.000
16	A	26	ASN	0	-0.100	-0.053	29.283	0.006	0.006	0.000	0.000	0.000	0.000
17	A	27	GLU	-1	-0.796	-0.865	25.079	-0.194	-0.194	0.000	0.000	0.000	0.000
18	A	28	THR	0	0.002	-0.009	21.759	0.000	0.000	0.000	0.000	0.000	0.000
19	A	29	PHE	0	0.042	-0.004	18.730	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	30	GLY	0	0.032	0.026	19.746	-0.013	-0.013	0.000	0.000	0.000	0.000
21	A	31	PHE	0	-0.016	0.001	13.617	-0.032	-0.032	0.000	0.000	0.000	0.000
22	A	32	GLU	-1	-0.888	-0.931	15.060	-0.306	-0.306	0.000	0.000	0.000	0.000
23	A	33	ILE	0	-0.010	-0.002	11.897	-0.100	-0.100	0.000	0.000	0.000	0.000
24	A	34	GLN	0	0.014	-0.020	11.440	0.085	0.085	0.000	0.000	0.000	0.000
25	A	35	SER	0	-0.025	0.005	10.211	-0.083	-0.083	0.000	0.000	0.000	0.000
26	A	36	TYR	0	-0.006	-0.003	7.975	0.074	0.074	0.000	0.000	0.000	0.000
27	A	37	ARG	1	0.838	0.868	9.029	0.065	0.065	0.000	0.000	0.000	0.000
28	A	38	PRO	0	-0.028	0.012	9.038	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	39	GLN	0	-0.001	-0.008	11.087	0.044	0.044	0.000	0.000	0.000	0.000
30	A	40	ASN	0	-0.019	-0.034	10.894	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	41	GLN	0	0.052	0.053	12.184	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	42	ASN	0	-0.013	-0.041	9.530	0.005	0.005	0.000	0.000	0.000	0.000
33	A	43	ALA	0	-0.001	-0.003	9.419	0.025	0.025	0.000	0.000	0.000	0.000
34	A	44	CYS	0	-0.023	0.018	5.479	0.125	0.125	0.000	0.000	0.000	0.000
35	A	45	SER	0	-0.008	-0.022	6.429	0.273	0.273	0.000	0.000	0.000	0.000
36	A	46	SER	0	-0.014	-0.002	7.282	-0.141	-0.141	0.000	0.000	0.000	0.000
37	A	47	GLU	-1	-0.777	-0.865	9.039	0.033	0.033	0.000	0.000	0.000	0.000
38	A	48	MET	0	-0.076	-0.025	8.421	-0.076	-0.076	0.000	0.000	0.000	0.000
39	A	49	PHE	0	0.061	0.039	4.402	-0.327	-0.037	0.000	-0.047	-0.244	0.000
40	A	50	THR	0	0.038	0.021	7.094	0.029	0.029	0.000	0.000	0.000	0.000
41	A	51	LEU	0	-0.018	0.004	5.670	-0.201	-0.201	0.000	0.000	0.000	0.000
42	A	52	ILE	0	0.027	0.024	7.873	0.254	0.254	0.000	0.000	0.000	0.000
43	A	53	CYS	0	-0.079	-0.057	9.912	-0.052	-0.052	0.000	0.000	0.000	0.000
44	A	54	LYS	1	0.939	0.947	12.392	0.461	0.461	0.000	0.000	0.000	0.000
45	A	55	ILE	0	0.004	0.020	12.676	-0.020	-0.020	0.000	0.000	0.000	0.000
46	A	56	GLN	0	0.003	0.004	16.652	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	57	GLU	-1	-0.860	-0.909	20.377	-0.340	-0.340	0.000	0.000	0.000	0.000
48	A	58	ASP	-1	-0.887	-0.951	21.906	-0.213	-0.213	0.000	0.000	0.000	0.000
49	A	59	SER	0	-0.087	-0.049	20.162	0.005	0.005	0.000	0.000	0.000	0.000
50	A	60	PRO	0	0.096	0.037	21.155	-0.022	-0.022	0.000	0.000	0.000	0.000
51	A	61	ALA	0	-0.008	-0.011	15.956	-0.017	-0.017	0.000	0.000	0.000	0.000
52	A	62	HIS	0	-0.057	-0.028	16.625	-0.051	-0.051	0.000	0.000	0.000	0.000
53	A	63	CYS	0	-0.002	0.001	18.116	-0.015	-0.015	0.000	0.000	0.000	0.000
54	A	64	ALA	0	-0.072	-0.030	16.928	0.005	0.005	0.000	0.000	0.000	0.000
55	A	65	GLY	0	0.005	0.015	15.696	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	66	LEU	0	-0.056	-0.018	11.623	-0.122	-0.122	0.000	0.000	0.000	0.000
57	A	67	GLN	0	0.028	-0.013	10.636	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	68	ALA	0	-0.007	-0.004	9.837	-0.159	-0.159	0.000	0.000	0.000	0.000
59	A	69	GLY	0	0.017	0.008	7.422	0.072	0.072	0.000	0.000	0.000	0.000
60	A	70	ASP	-1	-0.780	-0.861	5.200	-2.426	-2.350	-0.001	0.000	-0.074	0.000
61	A	71	VAL	0	-0.024	-0.024	2.500	-0.620	0.283	0.568	-0.266	-1.205	0.001
62	A	72	LEU	0	-0.011	-0.011	4.762	0.368	0.411	-0.001	-0.004	-0.038	0.000
63	A	73	ALA	0	0.017	0.036	6.899	0.135	0.135	0.000	0.000	0.000	0.000
64	A	74	ASN	0	-0.044	-0.037	8.607	0.152	0.152	0.000	0.000	0.000	0.000
65	A	75	ILE	0	0.025	0.010	12.113	-0.091	-0.091	0.000	0.000	0.000	0.000
66	A	76	ASN	0	0.009	0.006	14.770	0.029	0.029	0.000	0.000	0.000	0.000
67	A	77	GLY	0	0.001	0.004	16.643	0.023	0.023	0.000	0.000	0.000	0.000
68	A	78	VAL	0	-0.055	-0.027	16.439	0.043	0.043	0.000	0.000	0.000	0.000
69	A	79	SER	0	0.030	0.018	12.206	-0.029	-0.029	0.000	0.000	0.000	0.000
70	A	80	THR	0	-0.031	-0.039	9.897	0.031	0.031	0.000	0.000	0.000	0.000
71	A	81	GLU	-1	-0.924	-0.959	8.799	0.406	0.406	0.000	0.000	0.000	0.000
72	A	82	GLY	0	0.009	0.010	11.127	0.015	0.015	0.000	0.000	0.000	0.000
73	A	83	PHE	0	-0.088	-0.036	12.600	-0.029	-0.029	0.000	0.000	0.000	0.000
74	A	84	THR	0	-0.017	-0.033	13.127	-0.049	-0.049	0.000	0.000	0.000	0.000
75	A	85	TYR	0	0.043	0.005	14.215	0.022	0.022	0.000	0.000	0.000	0.000
76	A	86	LYS	1	0.878	0.904	15.443	0.111	0.111	0.000	0.000	0.000	0.000
77	A	87	GLN	0	0.070	0.075	16.954	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	88	VAL	0	0.032	0.029	12.651	0.007	0.007	0.000	0.000	0.000	0.000
79	A	89	VAL	0	0.013	0.007	15.954	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	90	ASP	-1	-0.875	-0.921	18.618	-0.115	-0.115	0.000	0.000	0.000	0.000
81	A	91	LEU	0	-0.001	-0.005	16.960	0.009	0.009	0.000	0.000	0.000	0.000
82	A	92	ILE	0	0.044	0.037	14.762	0.009	0.009	0.000	0.000	0.000	0.000
83	A	93	ARG	1	0.921	0.963	19.171	0.158	0.158	0.000	0.000	0.000	0.000
84	A	94	SER	0	-0.119	-0.074	21.806	0.018	0.018	0.000	0.000	0.000	0.000
85	A	95	SER	0	-0.025	-0.016	20.714	0.012	0.012	0.000	0.000	0.000	0.000
86	A	96	GLY	0	0.016	0.029	23.090	0.000	0.000	0.000	0.000	0.000	0.000
87	A	97	ASN	0	-0.056	-0.047	24.186	-0.022	-0.022	0.000	0.000	0.000	0.000
88	A	98	LEU	0	0.027	0.013	22.530	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	99	LEU	0	0.002	0.001	16.356	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	100	THR	0	0.001	0.007	16.531	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	101	ILE	0	-0.022	-0.027	10.952	0.010	0.010	0.000	0.000	0.000	0.000
92	A	102	GLU	-1	-0.815	-0.873	10.015	0.024	0.024	0.000	0.000	0.000	0.000
93	A	103	THR	0	-0.113	-0.075	7.100	0.078	0.078	0.000	0.000	0.000	0.000
94	A	104	LEU	0	0.042	0.033	2.657	-4.939	-2.339	1.067	-0.909	-2.758	-0.004

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