FMO DATABASE

FMODB ID: 94VM2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-547686.25853
FMO2-HF: Nuclear repulsion	515280.464644
FMO2-HF: Total energy	-32405.793886
FMO2-MP2: Total energy	-32502.254763

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.
-0.226	2.142	0.103	-1.146	-1.323	0.004

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 : 0.059 / q_NPA : 0.031

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	0.856	0.920	3.808	1.969	3.746	-0.011	-0.985	-0.780	0.004
4	X	5	LEU	0	0.051	0.034	6.284	0.231	0.231	0.000	0.000	0.000	0.000
5	X	6	TYR	0	0.001	-0.011	6.112	0.150	0.150	0.000	0.000	0.000	0.000
6	X	7	ALA	0	0.055	0.041	11.918	0.105	0.105	0.000	0.000	0.000	0.000
7	X	8	VAL	0	-0.032	-0.028	14.787	-0.004	-0.004	0.000	0.000	0.000	0.000
8	X	9	ALA	0	0.016	0.011	17.141	0.048	0.048	0.000	0.000	0.000	0.000
9	X	10	TYR	0	-0.038	-0.027	20.733	0.014	0.014	0.000	0.000	0.000	0.000
10	X	11	ASP	-1	-0.894	-0.947	23.333	-0.217	-0.217	0.000	0.000	0.000	0.000
11	X	12	ILE	0	-0.052	-0.012	24.649	0.002	0.002	0.000	0.000	0.000	0.000
12	X	13	PRO	0	0.102	0.044	28.618	0.004	0.004	0.000	0.000	0.000	0.000
13	X	14	ASP	-1	-0.844	-0.912	31.794	-0.145	-0.145	0.000	0.000	0.000	0.000
14	X	15	ASP	-1	-0.774	-0.886	31.423	-0.173	-0.173	0.000	0.000	0.000	0.000
15	X	16	THR	0	-0.027	-0.013	31.646	-0.008	-0.008	0.000	0.000	0.000	0.000
16	X	17	ARG	1	0.775	0.837	28.485	0.166	0.166	0.000	0.000	0.000	0.000
17	X	18	ARG	1	0.820	0.901	27.298	0.178	0.178	0.000	0.000	0.000	0.000
18	X	19	VAL	0	-0.009	0.003	26.840	-0.022	-0.022	0.000	0.000	0.000	0.000
19	X	20	LYS	1	0.916	0.958	26.662	0.145	0.145	0.000	0.000	0.000	0.000
20	X	21	LEU	0	0.014	0.013	20.901	-0.018	-0.018	0.000	0.000	0.000	0.000
21	X	22	ALA	0	0.004	-0.002	22.192	-0.036	-0.036	0.000	0.000	0.000	0.000
22	X	23	ASN	0	-0.006	-0.014	22.457	-0.028	-0.028	0.000	0.000	0.000	0.000
23	X	24	LEU	0	-0.038	-0.004	18.714	-0.006	-0.006	0.000	0.000	0.000	0.000
24	X	25	LEU	0	0.008	0.002	17.323	-0.042	-0.042	0.000	0.000	0.000	0.000
25	X	26	LYS	1	0.842	0.906	17.591	0.274	0.274	0.000	0.000	0.000	0.000
26	X	27	SER	0	-0.116	-0.052	17.481	-0.002	-0.002	0.000	0.000	0.000	0.000
27	X	28	TYR	0	-0.073	-0.081	12.368	-0.010	-0.010	0.000	0.000	0.000	0.000
28	X	29	GLY	0	-0.013	-0.030	13.364	-0.161	-0.161	0.000	0.000	0.000	0.000
29	X	30	GLU	-1	-0.761	-0.856	15.721	-0.283	-0.283	0.000	0.000	0.000	0.000
30	X	31	ARG	1	0.817	0.923	18.896	0.269	0.269	0.000	0.000	0.000	0.000
31	X	32	VAL	0	0.028	0.013	19.627	0.016	0.016	0.000	0.000	0.000	0.000
32	X	33	GLN	0	0.008	0.001	22.418	0.035	0.035	0.000	0.000	0.000	0.000
33	X	34	LEU	0	0.018	0.009	24.988	-0.013	-0.013	0.000	0.000	0.000	0.000
34	X	35	SER	0	0.006	0.010	25.180	0.010	0.010	0.000	0.000	0.000	0.000
35	X	36	VAL	0	0.008	0.001	19.705	-0.020	-0.020	0.000	0.000	0.000	0.000
36	X	37	PHE	0	0.024	0.002	17.763	0.047	0.047	0.000	0.000	0.000	0.000
37	X	38	GLU	-1	-0.904	-0.937	15.345	-0.709	-0.709	0.000	0.000	0.000	0.000
38	X	39	CYS	0	-0.020	0.000	12.603	0.088	0.088	0.000	0.000	0.000	0.000
39	X	40	TYR	0	-0.001	-0.008	8.375	-0.298	-0.298	0.000	0.000	0.000	0.000
40	X	41	LEU	0	-0.027	-0.010	7.618	0.270	0.270	0.000	0.000	0.000	0.000
41	X	42	ASP	-1	-0.807	-0.907	3.095	-3.387	-2.943	0.115	-0.146	-0.413	0.000
42	X	43	GLU	-1	-0.782	-0.904	4.218	-0.202	-0.055	-0.001	-0.015	-0.130	0.000
43	X	44	ARG	1	0.971	0.992	6.208	0.587	0.587	0.000	0.000	0.000	0.000
44	X	45	LEU	0	-0.024	-0.018	7.335	0.185	0.185	0.000	0.000	0.000	0.000
45	X	46	LEU	0	0.009	0.017	8.513	0.218	0.218	0.000	0.000	0.000	0.000
46	X	47	GLU	-1	-0.878	-0.925	10.176	-0.038	-0.038	0.000	0.000	0.000	0.000
47	X	48	ASP	-1	-0.784	-0.872	12.094	-0.290	-0.290	0.000	0.000	0.000	0.000
48	X	49	LEU	0	0.024	0.024	13.178	0.082	0.082	0.000	0.000	0.000	0.000
49	X	50	ARG	1	0.839	0.915	10.541	0.769	0.769	0.000	0.000	0.000	0.000
50	X	51	ARG	1	0.811	0.893	15.878	0.251	0.251	0.000	0.000	0.000	0.000
51	X	52	ARG	1	0.828	0.902	16.407	0.397	0.397	0.000	0.000	0.000	0.000
52	X	53	ALA	0	0.047	0.016	18.841	0.031	0.031	0.000	0.000	0.000	0.000
53	X	54	ARG	1	0.942	0.962	18.681	0.304	0.304	0.000	0.000	0.000	0.000
54	X	55	ARG	1	0.889	0.958	21.649	0.198	0.198	0.000	0.000	0.000	0.000
55	X	56	LEU	0	-0.051	-0.019	23.081	0.019	0.019	0.000	0.000	0.000	0.000
56	X	57	LEU	0	-0.028	-0.004	21.787	0.007	0.007	0.000	0.000	0.000	0.000
57	X	58	ASP	-1	-0.849	-0.921	26.144	-0.139	-0.139	0.000	0.000	0.000	0.000
58	X	59	LEU	0	-0.060	-0.059	23.581	-0.008	-0.008	0.000	0.000	0.000	0.000
59	X	60	GLY	0	0.003	0.017	27.549	-0.001	-0.001	0.000	0.000	0.000	0.000
60	X	61	GLN	0	-0.026	-0.003	30.233	0.000	0.000	0.000	0.000	0.000	0.000
61	X	62	ASP	-1	-0.754	-0.837	26.288	-0.212	-0.212	0.000	0.000	0.000	0.000
62	X	63	ALA	0	-0.013	-0.009	24.617	-0.003	-0.003	0.000	0.000	0.000	0.000
63	X	64	LEU	0	0.001	-0.007	17.749	-0.014	-0.014	0.000	0.000	0.000	0.000
64	X	65	ARG	1	0.884	0.939	18.835	0.354	0.354	0.000	0.000	0.000	0.000
65	X	66	ILE	0	0.024	0.005	12.566	-0.023	-0.023	0.000	0.000	0.000	0.000
66	X	67	TYR	0	0.013	0.013	14.403	0.035	0.035	0.000	0.000	0.000	0.000
67	X	68	PRO	0	0.004	0.009	9.481	-0.100	-0.100	0.000	0.000	0.000	0.000
68	X	69	VAL	0	0.019	0.005	10.879	0.162	0.162	0.000	0.000	0.000	0.000
69	X	70	ALA	0	-0.024	-0.018	10.278	-0.289	-0.289	0.000	0.000	0.000	0.000
70	X	71	GLY	0	0.032	0.026	11.900	0.122	0.122	0.000	0.000	0.000	0.000
71	X	72	GLN	0	-0.078	-0.044	14.724	-0.057	-0.057	0.000	0.000	0.000	0.000
72	X	73	VAL	0	0.033	0.019	15.892	0.012	0.012	0.000	0.000	0.000	0.000
73	X	74	GLU	-1	-0.933	-0.958	18.528	-0.254	-0.254	0.000	0.000	0.000	0.000
74	X	75	VAL	0	-0.009	-0.009	22.168	-0.011	-0.011	0.000	0.000	0.000	0.000
75	X	76	LEU	0	-0.006	0.000	24.700	0.024	0.024	0.000	0.000	0.000	0.000
76	X	77	GLY	0	-0.014	-0.004	28.388	-0.004	-0.004	0.000	0.000	0.000	0.000
77	X	78	VAL	0	-0.027	-0.019	29.535	-0.003	-0.003	0.000	0.000	0.000	0.000
78	X	79	GLY	0	0.019	0.011	26.580	-0.012	-0.012	0.000	0.000	0.000	0.000
79	X	80	PRO	0	-0.037	-0.026	22.021	0.013	0.013	0.000	0.000	0.000	0.000
80	X	81	LEU	0	0.026	0.013	23.207	-0.011	-0.011	0.000	0.000	0.000	0.000
81	X	82	PRO	0	0.007	0.016	19.268	-0.029	-0.029	0.000	0.000	0.000	0.000
82	X	83	GLU	-1	-0.911	-0.949	13.350	-0.735	-0.735	0.000	0.000	0.000	0.000

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