FMO DATABASE

FMODB ID: 22Q2R

Calculation Name: 1WZ3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1WZ3

Chain ID: A

ChEMBL ID:

UniProt ID: Q9LVK3

Base Structure: X-ray

Registration Date: 2023-06-20

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	84
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-460629.385053
FMO2-HF: Nuclear repulsion	428032.808743
FMO2-HF: Total energy	-32596.57631
FMO2-MP2: Total energy	-32692.298371

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:10:GLN)

Summations of interaction energy for fragment #1(A:10:GLN)

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.
-5.658	-0.565	0.676	-2.137	-3.631	0.015

Interaction energy analysis for fragmet #1(A:10:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.045 / 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	12	ILE	0	0.049	0.021	2.876	-3.205	0.065	0.261	-1.423	-2.107	0.011
4	A	13	VAL	0	-0.036	-0.026	5.746	-0.463	-0.463	0.000	0.000	0.000	0.000
5	A	14	VAL	0	0.039	0.023	9.256	0.158	0.158	0.000	0.000	0.000	0.000
6	A	15	HIS	0	-0.047	-0.037	11.927	-0.199	-0.199	0.000	0.000	0.000	0.000
7	A	16	LEU	0	0.001	0.002	15.483	0.025	0.025	0.000	0.000	0.000	0.000
8	A	17	ARG	1	0.986	0.980	18.177	-0.424	-0.424	0.000	0.000	0.000	0.000
9	A	18	ALA	0	0.030	0.032	21.136	0.006	0.006	0.000	0.000	0.000	0.000
10	A	19	THR	0	-0.019	-0.019	23.786	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	20	GLY	0	0.062	0.018	26.516	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	21	GLY	0	0.002	0.009	29.853	-0.010	-0.010	0.000	0.000	0.000	0.000
13	A	22	ALA	0	-0.021	0.008	26.942	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	23	PRO	0	0.026	0.001	27.792	0.002	0.002	0.000	0.000	0.000	0.000
15	A	24	ILE	0	0.028	0.018	25.609	0.025	0.025	0.000	0.000	0.000	0.000
16	A	25	LEU	0	0.013	0.010	21.368	-0.013	-0.013	0.000	0.000	0.000	0.000
17	A	26	LYS	1	0.990	0.993	23.812	-0.214	-0.214	0.000	0.000	0.000	0.000
18	A	27	GLN	0	-0.042	-0.017	17.253	-0.025	-0.025	0.000	0.000	0.000	0.000
19	A	28	SER	0	0.038	0.011	19.413	0.014	0.014	0.000	0.000	0.000	0.000
20	A	29	LYS	1	0.903	0.968	15.330	-0.368	-0.368	0.000	0.000	0.000	0.000
21	A	30	PHE	0	0.049	0.025	12.959	-0.054	-0.054	0.000	0.000	0.000	0.000
22	A	31	LYS	1	0.951	0.982	7.472	-0.624	-0.624	0.000	0.000	0.000	0.000
23	A	32	VAL	0	0.015	-0.002	7.388	-0.108	-0.108	0.000	0.000	0.000	0.000
24	A	33	SER	0	0.002	0.012	4.310	0.151	0.238	-0.001	-0.038	-0.048	0.000
25	A	34	GLY	0	0.050	0.024	2.549	-0.763	0.857	0.413	-0.881	-1.152	0.004
26	A	35	SER	0	-0.003	-0.001	3.426	0.066	0.182	0.003	0.205	-0.324	0.000
27	A	36	ASP	-1	-0.909	-0.958	5.865	0.396	0.396	0.000	0.000	0.000	0.000
28	A	37	LYS	1	0.977	0.987	8.496	-0.015	-0.015	0.000	0.000	0.000	0.000
29	A	38	PHE	0	0.062	0.018	11.384	-0.015	-0.015	0.000	0.000	0.000	0.000
30	A	39	ALA	0	0.037	0.014	12.878	-0.048	-0.048	0.000	0.000	0.000	0.000
31	A	40	ASN	0	0.012	0.004	11.639	-0.083	-0.083	0.000	0.000	0.000	0.000
32	A	41	VAL	0	-0.029	-0.008	12.307	-0.025	-0.025	0.000	0.000	0.000	0.000
33	A	42	ILE	0	0.003	-0.001	14.994	-0.050	-0.050	0.000	0.000	0.000	0.000
34	A	43	ASP	-1	-0.824	-0.920	17.874	0.264	0.264	0.000	0.000	0.000	0.000
35	A	44	PHE	0	-0.033	-0.015	17.001	-0.031	-0.031	0.000	0.000	0.000	0.000
36	A	45	LEU	0	0.013	-0.008	18.742	-0.028	-0.028	0.000	0.000	0.000	0.000
37	A	46	ARG	1	0.844	0.925	20.975	-0.287	-0.287	0.000	0.000	0.000	0.000
38	A	47	ARG	1	0.885	0.948	18.224	-0.348	-0.348	0.000	0.000	0.000	0.000
39	A	48	GLN	0	-0.084	-0.036	21.585	-0.022	-0.022	0.000	0.000	0.000	0.000
40	A	49	LEU	0	-0.053	-0.035	24.400	-0.014	-0.014	0.000	0.000	0.000	0.000
41	A	50	HIS	0	-0.018	0.012	26.660	-0.016	-0.016	0.000	0.000	0.000	0.000
42	A	51	SER	0	0.012	0.008	27.055	-0.014	-0.014	0.000	0.000	0.000	0.000
43	A	52	ASP	-1	-0.818	-0.907	26.307	0.227	0.227	0.000	0.000	0.000	0.000
44	A	53	SER	0	-0.061	-0.041	27.047	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	54	LEU	0	-0.010	0.011	23.470	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	55	PHE	0	0.033	0.029	24.276	0.011	0.011	0.000	0.000	0.000	0.000
47	A	56	VAL	0	-0.037	-0.030	17.969	0.017	0.017	0.000	0.000	0.000	0.000
48	A	57	TYR	0	-0.021	-0.015	18.882	0.020	0.020	0.000	0.000	0.000	0.000
49	A	58	VAL	0	-0.006	-0.004	14.017	0.039	0.039	0.000	0.000	0.000	0.000
50	A	59	ASN	0	-0.026	-0.009	17.172	-0.094	-0.094	0.000	0.000	0.000	0.000
51	A	60	SER	0	0.013	0.000	17.040	0.088	0.088	0.000	0.000	0.000	0.000
52	A	61	ALA	0	0.000	0.002	18.672	-0.042	-0.042	0.000	0.000	0.000	0.000
53	A	62	PHE	0	0.001	0.005	20.675	0.005	0.005	0.000	0.000	0.000	0.000
54	A	63	SER	0	-0.010	-0.007	23.454	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	64	PRO	0	-0.011	-0.013	26.468	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	65	ASN	0	0.055	0.034	29.658	-0.012	-0.012	0.000	0.000	0.000	0.000
57	A	66	PRO	0	-0.019	-0.020	32.421	0.000	0.000	0.000	0.000	0.000	0.000
58	A	67	ASP	-1	-0.960	-0.977	34.984	0.074	0.074	0.000	0.000	0.000	0.000
59	A	68	GLU	-1	-0.949	-0.954	33.847	0.137	0.137	0.000	0.000	0.000	0.000
60	A	69	SER	0	-0.010	-0.001	36.962	0.001	0.001	0.000	0.000	0.000	0.000
61	A	70	VAL	0	0.043	-0.006	36.374	0.007	0.007	0.000	0.000	0.000	0.000
62	A	71	ILE	0	-0.031	-0.016	36.781	0.008	0.008	0.000	0.000	0.000	0.000
63	A	72	ASP	-1	-0.829	-0.911	36.693	0.117	0.117	0.000	0.000	0.000	0.000
64	A	73	LEU	0	0.004	-0.001	31.240	0.012	0.012	0.000	0.000	0.000	0.000
65	A	74	TYR	0	-0.062	-0.034	32.774	0.016	0.016	0.000	0.000	0.000	0.000
66	A	75	ASN	0	-0.001	-0.012	34.339	0.010	0.010	0.000	0.000	0.000	0.000
67	A	76	ASN	0	-0.029	0.003	31.633	0.005	0.005	0.000	0.000	0.000	0.000
68	A	77	PHE	0	-0.054	-0.033	26.981	0.019	0.019	0.000	0.000	0.000	0.000
69	A	78	GLY	0	-0.033	-0.005	29.629	0.012	0.012	0.000	0.000	0.000	0.000
70	A	79	PHE	0	-0.069	-0.048	30.013	0.009	0.009	0.000	0.000	0.000	0.000
71	A	80	ASP	-1	-0.991	-0.998	32.047	0.171	0.171	0.000	0.000	0.000	0.000
72	A	81	GLY	0	0.040	0.032	34.472	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	82	LYS	1	0.927	0.970	30.798	-0.203	-0.203	0.000	0.000	0.000	0.000
74	A	83	LEU	0	0.086	0.033	30.736	0.011	0.011	0.000	0.000	0.000	0.000
75	A	84	VAL	0	-0.085	-0.034	26.850	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	85	VAL	0	0.051	0.032	28.430	0.011	0.011	0.000	0.000	0.000	0.000
77	A	86	ASN	0	-0.053	-0.031	24.109	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	87	TYR	0	0.025	0.009	25.995	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	88	ALA	0	-0.011	-0.012	22.171	0.009	0.009	0.000	0.000	0.000	0.000
80	A	89	CYS	0	0.000	0.015	23.499	-0.017	-0.017	0.000	0.000	0.000	0.000
81	A	90	SER	0	0.029	0.004	17.781	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	91	MET	0	0.016	0.004	17.456	0.011	0.011	0.000	0.000	0.000	0.000
83	A	92	ALA	0	-0.037	-0.011	13.335	0.088	0.088	0.000	0.000	0.000	0.000
84	A	93	TRP	0	0.000	0.006	13.662	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:GLN)