FMO DATABASE

FMODB ID: LZ369

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

Total energy (hartree)

FMO2-HF: Electronic energy	-642322.649966
FMO2-HF: Nuclear repulsion	605102.964342
FMO2-HF: Total energy	-37219.685624
FMO2-MP2: Total energy	-37326.580766

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.
-18.171	-6.592	5.67	-5.409	-11.838	-0.016

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 : -0.006 / q_NPA : -0.015

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	0.017	0.019	2.135	-3.855	0.087	1.445	-1.934	-3.452	0.008
4	A	14	SER	0	-0.001	-0.027	2.576	-7.468	-3.992	1.758	-1.946	-3.288	-0.024
5	A	15	GLN	0	0.020	0.009	3.786	-1.020	-0.637	0.001	-0.137	-0.247	-0.001
6	A	16	ARG	1	0.855	0.920	5.834	-0.505	-0.505	0.000	0.000	0.000	0.000
7	A	17	LYS	1	0.767	0.867	7.126	1.234	1.234	0.000	0.000	0.000	0.000
8	A	18	LEU	0	-0.011	-0.008	10.129	0.058	0.058	0.000	0.000	0.000	0.000
9	A	19	VAL	0	0.005	0.011	12.804	0.009	0.009	0.000	0.000	0.000	0.000
10	A	20	THR	0	-0.020	-0.023	15.294	0.020	0.020	0.000	0.000	0.000	0.000
11	A	21	VAL	0	-0.024	-0.009	16.684	-0.015	-0.015	0.000	0.000	0.000	0.000
12	A	22	GLU	-1	-0.945	-0.966	19.743	-0.106	-0.106	0.000	0.000	0.000	0.000
13	A	23	LYS	1	0.771	0.890	22.998	0.116	0.116	0.000	0.000	0.000	0.000
14	A	24	GLN	0	-0.015	-0.028	25.237	0.023	0.023	0.000	0.000	0.000	0.000
15	A	25	ASP	-1	-0.862	-0.925	27.670	-0.091	-0.091	0.000	0.000	0.000	0.000
16	A	26	ASN	0	-0.104	-0.062	29.007	0.004	0.004	0.000	0.000	0.000	0.000
17	A	27	GLU	-1	-0.791	-0.859	25.197	-0.156	-0.156	0.000	0.000	0.000	0.000
18	A	28	THR	0	0.000	-0.009	21.568	0.003	0.003	0.000	0.000	0.000	0.000
19	A	29	PHE	0	0.057	0.006	18.751	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	30	GLY	0	0.029	0.018	19.413	-0.016	-0.016	0.000	0.000	0.000	0.000
21	A	31	PHE	0	-0.025	-0.019	13.320	-0.037	-0.037	0.000	0.000	0.000	0.000
22	A	32	GLU	-1	-0.841	-0.899	15.377	-0.240	-0.240	0.000	0.000	0.000	0.000
23	A	33	ILE	0	0.006	-0.007	12.201	-0.080	-0.080	0.000	0.000	0.000	0.000
24	A	34	GLN	0	0.031	-0.003	11.685	0.076	0.076	0.000	0.000	0.000	0.000
25	A	35	SER	0	0.000	0.003	10.642	-0.053	-0.053	0.000	0.000	0.000	0.000
26	A	36	TYR	0	-0.019	-0.002	8.106	0.031	0.031	0.000	0.000	0.000	0.000
27	A	37	ARG	1	0.851	0.876	9.616	0.047	0.047	0.000	0.000	0.000	0.000
28	A	38	PRO	0	-0.002	0.026	8.811	-0.019	-0.019	0.000	0.000	0.000	0.000
29	A	39	GLN	0	-0.007	-0.013	10.985	0.047	0.047	0.000	0.000	0.000	0.000
30	A	40	ASN	0	-0.017	-0.023	10.930	0.001	0.001	0.000	0.000	0.000	0.000
31	A	41	GLN	0	0.066	0.053	12.622	-0.018	-0.018	0.000	0.000	0.000	0.000
32	A	42	ASN	0	-0.031	-0.042	9.705	-0.016	-0.016	0.000	0.000	0.000	0.000
33	A	43	ALA	0	0.008	0.001	10.277	0.027	0.027	0.000	0.000	0.000	0.000
34	A	44	CYS	0	-0.028	0.012	5.755	0.036	0.036	0.000	0.000	0.000	0.000
35	A	45	SER	0	-0.005	-0.018	6.534	0.278	0.278	0.000	0.000	0.000	0.000
36	A	46	SER	0	-0.054	-0.033	8.053	-0.132	-0.132	0.000	0.000	0.000	0.000
37	A	47	GLU	-1	-0.715	-0.818	9.675	0.117	0.117	0.000	0.000	0.000	0.000
38	A	48	MET	0	-0.092	-0.037	9.421	-0.068	-0.068	0.000	0.000	0.000	0.000
39	A	49	PHE	0	0.035	0.028	4.786	-0.165	0.017	-0.001	-0.012	-0.169	0.000
40	A	50	THR	0	0.024	-0.015	7.517	-0.015	-0.015	0.000	0.000	0.000	0.000
41	A	51	LEU	0	-0.029	0.001	5.083	-0.089	-0.089	0.000	0.000	0.000	0.000
42	A	52	ILE	0	0.018	0.021	7.797	0.215	0.215	0.000	0.000	0.000	0.000
43	A	53	CYS	0	-0.069	-0.036	9.758	-0.076	-0.076	0.000	0.000	0.000	0.000
44	A	54	LYS	1	0.929	0.940	12.040	0.419	0.419	0.000	0.000	0.000	0.000
45	A	55	ILE	0	0.023	0.030	12.880	-0.023	-0.023	0.000	0.000	0.000	0.000
46	A	56	GLN	0	-0.077	-0.029	16.573	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	57	GLU	-1	-0.829	-0.908	20.170	-0.314	-0.314	0.000	0.000	0.000	0.000
48	A	58	ASP	-1	-0.915	-0.958	21.850	-0.188	-0.188	0.000	0.000	0.000	0.000
49	A	59	SER	0	-0.071	-0.032	19.854	0.008	0.008	0.000	0.000	0.000	0.000
50	A	60	PRO	0	0.073	0.030	21.114	-0.017	-0.017	0.000	0.000	0.000	0.000
51	A	61	ALA	0	-0.014	-0.013	15.777	-0.011	-0.011	0.000	0.000	0.000	0.000
52	A	62	HIS	0	-0.071	-0.036	16.485	-0.044	-0.044	0.000	0.000	0.000	0.000
53	A	63	CYS	0	-0.017	-0.006	18.069	-0.013	-0.013	0.000	0.000	0.000	0.000
54	A	64	ALA	0	-0.035	-0.007	17.169	0.008	0.008	0.000	0.000	0.000	0.000
55	A	65	GLY	0	-0.003	0.009	15.341	-0.016	-0.016	0.000	0.000	0.000	0.000
56	A	66	LEU	0	-0.031	-0.009	11.274	-0.124	-0.124	0.000	0.000	0.000	0.000
57	A	67	GLN	0	0.018	-0.011	10.127	-0.038	-0.038	0.000	0.000	0.000	0.000
58	A	68	ALA	0	-0.019	-0.010	9.836	-0.112	-0.112	0.000	0.000	0.000	0.000
59	A	69	GLY	0	-0.010	-0.007	7.035	0.074	0.074	0.000	0.000	0.000	0.000
60	A	70	ASP	-1	-0.746	-0.832	4.970	-2.211	-2.124	-0.001	-0.001	-0.084	0.000
61	A	71	VAL	0	0.002	-0.004	2.438	-0.603	0.240	1.182	-0.402	-1.623	0.001
62	A	72	LEU	0	-0.006	-0.006	4.765	0.245	0.294	-0.001	-0.004	-0.045	0.000
63	A	73	ALA	0	0.002	0.016	7.043	0.150	0.150	0.000	0.000	0.000	0.000
64	A	74	ASN	0	-0.030	-0.035	8.842	0.115	0.115	0.000	0.000	0.000	0.000
65	A	75	ILE	0	0.023	0.006	12.490	-0.102	-0.102	0.000	0.000	0.000	0.000
66	A	76	ASN	0	-0.014	-0.020	15.106	0.022	0.022	0.000	0.000	0.000	0.000
67	A	77	GLY	0	0.004	0.014	17.026	0.011	0.011	0.000	0.000	0.000	0.000
68	A	78	VAL	0	-0.058	-0.019	17.188	0.039	0.039	0.000	0.000	0.000	0.000
69	A	79	SER	0	0.022	0.014	12.283	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	80	THR	0	-0.028	-0.037	9.759	0.013	0.013	0.000	0.000	0.000	0.000
71	A	81	GLU	-1	-0.927	-0.959	9.691	0.584	0.584	0.000	0.000	0.000	0.000
72	A	82	GLY	0	0.004	0.000	11.381	-0.024	-0.024	0.000	0.000	0.000	0.000
73	A	83	PHE	0	-0.098	-0.034	13.151	-0.039	-0.039	0.000	0.000	0.000	0.000
74	A	84	THR	0	-0.024	-0.039	13.570	-0.044	-0.044	0.000	0.000	0.000	0.000
75	A	85	TYR	0	0.034	0.006	14.845	0.021	0.021	0.000	0.000	0.000	0.000
76	A	86	LYS	1	0.846	0.894	16.020	0.060	0.060	0.000	0.000	0.000	0.000
77	A	87	GLN	0	0.072	0.062	17.312	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	88	VAL	0	0.044	0.031	13.036	0.010	0.010	0.000	0.000	0.000	0.000
79	A	89	VAL	0	0.009	0.009	16.297	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	90	ASP	-1	-0.863	-0.914	19.072	-0.065	-0.065	0.000	0.000	0.000	0.000
81	A	91	LEU	0	0.004	0.016	17.322	0.005	0.005	0.000	0.000	0.000	0.000
82	A	92	ILE	0	0.044	0.032	15.017	0.003	0.003	0.000	0.000	0.000	0.000
83	A	93	ARG	1	0.916	0.952	19.404	0.102	0.102	0.000	0.000	0.000	0.000
84	A	94	SER	0	-0.098	-0.059	22.118	0.010	0.010	0.000	0.000	0.000	0.000
85	A	95	SER	0	0.010	0.004	20.659	0.009	0.009	0.000	0.000	0.000	0.000
86	A	96	GLY	0	-0.016	-0.001	23.039	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	97	ASN	0	-0.034	-0.032	24.644	-0.018	-0.018	0.000	0.000	0.000	0.000
88	A	98	LEU	0	0.001	-0.001	22.832	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	99	LEU	0	-0.002	0.014	16.501	0.011	0.011	0.000	0.000	0.000	0.000
90	A	100	THR	0	-0.003	0.006	16.849	-0.014	-0.014	0.000	0.000	0.000	0.000
91	A	101	ILE	0	-0.003	-0.003	11.090	0.028	0.028	0.000	0.000	0.000	0.000
92	A	102	GLU	-1	-0.823	-0.876	9.663	0.241	0.241	0.000	0.000	0.000	0.000
93	A	103	THR	0	-0.046	-0.051	6.997	0.137	0.137	0.000	0.000	0.000	0.000
94	A	104	LEU	0	0.034	0.032	2.559	-4.539	-1.922	1.287	-0.973	-2.930	0.000

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