FMO DATABASE

FMODB ID: 5JZNZ

Calculation Name: 1ZW0-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ZW0

Chain ID: C

ChEMBL ID:

UniProt ID: O68692

Base Structure: X-ray

Registration Date: 2023-09-20

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	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	58
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-287654.222874
FMO2-HF: Nuclear repulsion	263198.358139
FMO2-HF: Total energy	-24455.864736
FMO2-MP2: Total energy	-24523.80205

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(C:1:MET)

Summations of interaction energy for fragment #1(C:1:MET)

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.
-11.006	-5.2	12.067	-4.844	-13.03	-0.033

Interaction energy analysis for fragmet #1(C:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.009 / 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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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	C	3	GLN	0	0.025	-0.011	3.432	-1.691	0.756	0.024	-1.376	-1.095	0.005
4	C	4	LEU	0	-0.022	-0.009	5.809	0.975	0.975	0.000	0.000	0.000	0.000
5	C	5	GLU	-1	-0.829	-0.898	2.474	-7.661	-3.526	3.435	-3.237	-4.334	-0.032
6	C	6	GLU	-1	-0.836	-0.924	2.583	1.823	2.621	6.438	-3.333	-3.902	0.007
7	C	7	GLN	0	-0.021	-0.001	3.619	2.387	-1.258	-0.034	4.223	-0.545	-0.001
8	C	8	LEU	0	-0.022	-0.022	6.916	-0.193	-0.193	0.000	0.000	0.000	0.000
9	C	9	HIS	0	0.015	0.018	2.711	-4.790	-2.821	2.205	-1.103	-3.072	-0.012
10	C	10	ASN	0	-0.034	-0.028	4.731	-0.619	-0.517	-0.001	-0.018	-0.082	0.000
11	C	11	VAL	0	0.001	0.002	7.357	-0.434	-0.434	0.000	0.000	0.000	0.000
12	C	12	GLU	-1	-0.915	-0.931	6.684	0.239	0.239	0.000	0.000	0.000	0.000
13	C	13	THR	0	0.029	0.000	6.735	-0.100	-0.100	0.000	0.000	0.000	0.000
14	C	14	VAL	0	0.020	0.014	8.714	-0.129	-0.129	0.000	0.000	0.000	0.000
15	C	15	ARG	1	0.966	1.010	10.646	-0.495	-0.495	0.000	0.000	0.000	0.000
16	C	16	SER	0	-0.026	-0.051	10.642	-0.079	-0.079	0.000	0.000	0.000	0.000
17	C	17	ILE	0	0.005	0.001	11.338	-0.056	-0.056	0.000	0.000	0.000	0.000
18	C	18	THR	0	-0.021	-0.017	14.296	-0.059	-0.059	0.000	0.000	0.000	0.000
19	C	19	MET	0	-0.022	-0.020	16.379	-0.035	-0.035	0.000	0.000	0.000	0.000
20	C	20	GLN	0	-0.014	-0.005	15.330	-0.006	-0.006	0.000	0.000	0.000	0.000
21	C	21	LEU	0	0.007	0.008	18.133	-0.027	-0.027	0.000	0.000	0.000	0.000
22	C	22	GLU	-1	-0.798	-0.913	20.331	0.155	0.155	0.000	0.000	0.000	0.000
23	C	23	MET	0	-0.053	-0.015	19.093	-0.028	-0.028	0.000	0.000	0.000	0.000
24	C	24	ALA	0	-0.008	0.004	22.260	-0.017	-0.017	0.000	0.000	0.000	0.000
25	C	25	LEU	0	0.038	0.011	24.026	-0.019	-0.019	0.000	0.000	0.000	0.000
26	C	26	THR	0	-0.032	-0.030	25.978	-0.018	-0.018	0.000	0.000	0.000	0.000
27	C	27	LYS	1	0.846	0.914	26.886	-0.137	-0.137	0.000	0.000	0.000	0.000
28	C	28	LEU	0	0.015	0.013	28.246	-0.009	-0.009	0.000	0.000	0.000	0.000
29	C	29	LYS	1	0.804	0.910	28.279	-0.142	-0.142	0.000	0.000	0.000	0.000
30	C	30	LYS	1	0.960	0.970	30.568	-0.109	-0.109	0.000	0.000	0.000	0.000
31	C	31	ASP	-1	-0.826	-0.880	31.583	0.104	0.104	0.000	0.000	0.000	0.000
32	C	32	MET	0	0.001	0.014	34.330	-0.004	-0.004	0.000	0.000	0.000	0.000
33	C	33	MET	0	-0.048	-0.025	36.227	-0.006	-0.006	0.000	0.000	0.000	0.000
34	C	34	ARG	1	0.832	0.905	34.493	-0.092	-0.092	0.000	0.000	0.000	0.000
35	C	35	GLY	0	0.008	-0.001	39.521	-0.003	-0.003	0.000	0.000	0.000	0.000
36	C	36	GLY	0	-0.032	0.008	39.728	0.003	0.003	0.000	0.000	0.000	0.000
37	C	37	ASP	-1	-0.786	-0.891	37.340	0.088	0.088	0.000	0.000	0.000	0.000
38	C	38	ALA	0	-0.009	0.006	40.116	0.000	0.000	0.000	0.000	0.000	0.000
39	C	39	LYS	1	0.820	0.889	34.817	-0.090	-0.090	0.000	0.000	0.000	0.000
40	C	40	GLN	0	0.038	0.013	36.177	0.000	0.000	0.000	0.000	0.000	0.000
41	C	41	TYR	0	0.056	0.006	33.644	0.006	0.006	0.000	0.000	0.000	0.000
42	C	42	GLN	0	0.035	0.017	32.814	0.008	0.008	0.000	0.000	0.000	0.000
43	C	43	VAL	0	0.012	0.012	28.582	0.003	0.003	0.000	0.000	0.000	0.000
44	C	44	TRP	0	0.101	0.043	26.638	0.007	0.007	0.000	0.000	0.000	0.000
45	C	45	GLN	0	-0.022	0.018	27.987	0.006	0.006	0.000	0.000	0.000	0.000
46	C	46	ARG	1	0.923	0.948	28.860	-0.114	-0.114	0.000	0.000	0.000	0.000
47	C	47	GLU	-1	-0.902	-0.943	23.218	0.221	0.221	0.000	0.000	0.000	0.000
48	C	48	SER	0	0.018	-0.011	24.033	0.011	0.011	0.000	0.000	0.000	0.000
49	C	49	LYS	1	0.778	0.875	24.736	-0.123	-0.123	0.000	0.000	0.000	0.000
50	C	50	ALA	0	0.027	0.028	22.884	0.001	0.001	0.000	0.000	0.000	0.000
51	C	51	LEU	0	-0.013	-0.005	18.884	0.019	0.019	0.000	0.000	0.000	0.000
52	C	52	GLU	-1	-0.803	-0.893	20.711	0.151	0.151	0.000	0.000	0.000	0.000
53	C	53	SER	0	-0.030	-0.026	22.985	-0.009	-0.009	0.000	0.000	0.000	0.000
54	C	54	ALA	0	-0.010	-0.009	17.514	0.003	0.003	0.000	0.000	0.000	0.000
55	C	55	ILE	0	-0.022	-0.013	18.443	0.016	0.016	0.000	0.000	0.000	0.000
56	C	56	ALA	0	-0.030	-0.009	19.601	-0.005	-0.005	0.000	0.000	0.000	0.000
57	C	57	ILE	0	-0.030	-0.001	17.276	-0.018	-0.018	0.000	0.000	0.000	0.000
58	C	58	ILE	0	-0.102	-0.042	15.194	0.085	0.085	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:1:MET)