FMO DATABASE

FMODB ID: MV19Z

Calculation Name: 1ZPW-X-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ZPW

Chain ID: X

ChEMBL ID:

UniProt ID: Q746F4

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	82
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-547552.820312
FMO2-HF: Nuclear repulsion	515146.820013
FMO2-HF: Total energy	-32406.000299
FMO2-MP2: Total energy	-32502.419068

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(X:2:GLY)

Summations of interaction energy for fragment #1(X:2:GLY)

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.
-0.25	1.598	0.23	-0.958	-1.118	0.003

Interaction energy analysis for fragmet #1(X:2:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.055 / q_NPA : 0.025

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	X	4	ARG	1	0.854	0.920	3.881	2.132	3.468	-0.005	-0.698	-0.632	0.003
4	X	5	LEU	0	0.045	0.028	6.442	0.326	0.326	0.000	0.000	0.000	0.000
5	X	6	TYR	0	-0.024	-0.023	5.966	0.130	0.130	0.000	0.000	0.000	0.000
6	X	7	ALA	0	0.082	0.057	11.909	0.101	0.101	0.000	0.000	0.000	0.000
7	X	8	VAL	0	-0.044	-0.035	14.921	-0.008	-0.008	0.000	0.000	0.000	0.000
8	X	9	ALA	0	0.031	0.019	17.310	0.040	0.040	0.000	0.000	0.000	0.000
9	X	10	TYR	0	-0.033	-0.029	20.932	0.010	0.010	0.000	0.000	0.000	0.000
10	X	11	ASP	-1	-0.894	-0.946	23.632	-0.189	-0.189	0.000	0.000	0.000	0.000
11	X	12	ILE	0	-0.032	-0.003	25.020	0.000	0.000	0.000	0.000	0.000	0.000
12	X	13	PRO	0	0.068	0.041	29.127	0.003	0.003	0.000	0.000	0.000	0.000
13	X	14	ASP	-1	-0.817	-0.904	31.994	-0.116	-0.116	0.000	0.000	0.000	0.000
14	X	15	ASP	-1	-0.781	-0.890	31.274	-0.146	-0.146	0.000	0.000	0.000	0.000
15	X	16	THR	0	-0.031	-0.013	31.172	-0.007	-0.007	0.000	0.000	0.000	0.000
16	X	17	ARG	1	0.757	0.841	28.211	0.129	0.129	0.000	0.000	0.000	0.000
17	X	18	ARG	1	0.813	0.896	26.924	0.150	0.150	0.000	0.000	0.000	0.000
18	X	19	VAL	0	-0.005	-0.001	26.479	-0.019	-0.019	0.000	0.000	0.000	0.000
19	X	20	LYS	1	0.911	0.958	26.148	0.107	0.107	0.000	0.000	0.000	0.000
20	X	21	LEU	0	0.023	0.017	20.690	-0.012	-0.012	0.000	0.000	0.000	0.000
21	X	22	ALA	0	-0.004	-0.002	21.726	-0.033	-0.033	0.000	0.000	0.000	0.000
22	X	23	ASN	0	0.001	-0.015	22.054	-0.030	-0.030	0.000	0.000	0.000	0.000
23	X	24	LEU	0	-0.037	0.003	18.172	0.000	0.000	0.000	0.000	0.000	0.000
24	X	25	LEU	0	0.007	0.001	16.903	-0.031	-0.031	0.000	0.000	0.000	0.000
25	X	26	LYS	1	0.836	0.896	17.220	0.238	0.238	0.000	0.000	0.000	0.000
26	X	27	SER	0	-0.106	-0.043	17.008	0.006	0.006	0.000	0.000	0.000	0.000
27	X	28	TYR	0	-0.053	-0.063	11.814	-0.003	-0.003	0.000	0.000	0.000	0.000
28	X	29	GLY	0	-0.016	-0.039	13.002	-0.167	-0.167	0.000	0.000	0.000	0.000
29	X	30	GLU	-1	-0.749	-0.849	15.598	-0.249	-0.249	0.000	0.000	0.000	0.000
30	X	31	ARG	1	0.833	0.926	18.998	0.240	0.240	0.000	0.000	0.000	0.000
31	X	32	VAL	0	0.001	-0.001	19.521	0.014	0.014	0.000	0.000	0.000	0.000
32	X	33	GLN	0	0.010	0.002	22.452	0.036	0.036	0.000	0.000	0.000	0.000
33	X	34	LEU	0	0.015	0.011	25.251	-0.008	-0.008	0.000	0.000	0.000	0.000
34	X	35	SER	0	-0.005	0.000	25.720	0.011	0.011	0.000	0.000	0.000	0.000
35	X	36	VAL	0	0.002	-0.001	20.214	-0.015	-0.015	0.000	0.000	0.000	0.000
36	X	37	PHE	0	0.031	0.004	17.914	0.043	0.043	0.000	0.000	0.000	0.000
37	X	38	GLU	-1	-0.890	-0.932	15.485	-0.689	-0.689	0.000	0.000	0.000	0.000
38	X	39	CYS	0	-0.021	0.005	12.495	0.095	0.095	0.000	0.000	0.000	0.000
39	X	40	TYR	0	-0.030	-0.048	8.695	-0.256	-0.256	0.000	0.000	0.000	0.000
40	X	41	LEU	0	-0.022	-0.006	7.244	0.281	0.281	0.000	0.000	0.000	0.000
41	X	42	ASP	-1	-0.759	-0.868	2.952	-2.326	-1.950	0.234	-0.247	-0.362	0.000
42	X	43	GLU	-1	-0.760	-0.876	4.111	-0.085	0.051	0.001	-0.013	-0.124	0.000
43	X	44	ARG	1	0.892	0.942	5.991	0.090	0.090	0.000	0.000	0.000	0.000
44	X	45	LEU	0	-0.013	-0.005	7.204	0.074	0.074	0.000	0.000	0.000	0.000
45	X	46	LEU	0	0.013	0.016	8.248	0.114	0.114	0.000	0.000	0.000	0.000
46	X	47	GLU	-1	-0.874	-0.902	9.907	0.100	0.100	0.000	0.000	0.000	0.000
47	X	48	ASP	-1	-0.752	-0.867	11.651	-0.185	-0.185	0.000	0.000	0.000	0.000
48	X	49	LEU	0	0.016	0.026	12.758	0.042	0.042	0.000	0.000	0.000	0.000
49	X	50	ARG	1	0.815	0.876	10.638	0.484	0.484	0.000	0.000	0.000	0.000
50	X	51	ARG	1	0.781	0.860	15.398	0.057	0.057	0.000	0.000	0.000	0.000
51	X	52	ARG	1	0.812	0.888	15.818	0.279	0.279	0.000	0.000	0.000	0.000
52	X	53	ALA	0	0.066	0.027	18.469	0.020	0.020	0.000	0.000	0.000	0.000
53	X	54	ARG	1	0.935	0.959	19.271	0.196	0.196	0.000	0.000	0.000	0.000
54	X	55	ARG	1	0.892	0.964	20.671	0.109	0.109	0.000	0.000	0.000	0.000
55	X	56	LEU	0	-0.070	-0.031	22.650	0.012	0.012	0.000	0.000	0.000	0.000
56	X	57	LEU	0	-0.015	-0.003	21.781	0.002	0.002	0.000	0.000	0.000	0.000
57	X	58	ASP	-1	-0.802	-0.906	25.922	-0.102	-0.102	0.000	0.000	0.000	0.000
58	X	59	LEU	0	-0.059	-0.043	23.886	-0.007	-0.007	0.000	0.000	0.000	0.000
59	X	60	GLY	0	0.001	0.016	27.904	0.001	0.001	0.000	0.000	0.000	0.000
60	X	61	GLN	0	-0.048	-0.016	30.522	0.000	0.000	0.000	0.000	0.000	0.000
61	X	62	ASP	-1	-0.768	-0.856	26.739	-0.169	-0.169	0.000	0.000	0.000	0.000
62	X	63	ALA	0	-0.011	-0.010	24.947	-0.001	-0.001	0.000	0.000	0.000	0.000
63	X	64	LEU	0	-0.001	-0.010	18.064	-0.011	-0.011	0.000	0.000	0.000	0.000
64	X	65	ARG	1	0.873	0.934	19.003	0.325	0.325	0.000	0.000	0.000	0.000
65	X	66	ILE	0	0.021	0.009	12.835	-0.018	-0.018	0.000	0.000	0.000	0.000
66	X	67	TYR	0	0.023	0.017	14.581	0.056	0.056	0.000	0.000	0.000	0.000
67	X	68	PRO	0	-0.009	-0.005	9.642	-0.093	-0.093	0.000	0.000	0.000	0.000
68	X	69	VAL	0	0.028	0.021	11.163	0.119	0.119	0.000	0.000	0.000	0.000
69	X	70	ALA	0	-0.017	-0.022	10.712	-0.303	-0.303	0.000	0.000	0.000	0.000
70	X	71	GLY	0	0.021	0.018	12.421	0.114	0.114	0.000	0.000	0.000	0.000
71	X	72	GLN	0	-0.048	-0.027	15.234	-0.068	-0.068	0.000	0.000	0.000	0.000
72	X	73	VAL	0	0.014	0.016	16.194	0.011	0.011	0.000	0.000	0.000	0.000
73	X	74	GLU	-1	-0.927	-0.956	18.828	-0.283	-0.283	0.000	0.000	0.000	0.000
74	X	75	VAL	0	-0.022	-0.020	22.670	-0.009	-0.009	0.000	0.000	0.000	0.000
75	X	76	LEU	0	0.003	0.002	25.221	0.020	0.020	0.000	0.000	0.000	0.000
76	X	77	GLY	0	-0.007	0.006	29.029	0.001	0.001	0.000	0.000	0.000	0.000
77	X	78	VAL	0	-0.033	-0.022	30.231	-0.004	-0.004	0.000	0.000	0.000	0.000
78	X	79	GLY	0	0.033	0.008	26.432	-0.007	-0.007	0.000	0.000	0.000	0.000
79	X	80	PRO	0	-0.030	-0.018	22.076	0.014	0.014	0.000	0.000	0.000	0.000
80	X	81	LEU	0	0.018	0.013	23.686	-0.005	-0.005	0.000	0.000	0.000	0.000
81	X	82	PRO	0	-0.008	0.010	19.498	-0.025	-0.025	0.000	0.000	0.000	0.000
82	X	83	GLU	-1	-0.882	-0.909	13.417	-0.903	-0.903	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(X:2:GLY)