FMO DATABASE

FMODB ID: 4JRLN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-287543.747424
FMO2-HF: Nuclear repulsion	263088.182279
FMO2-HF: Total energy	-24455.565144
FMO2-MP2: Total energy	-24523.614607

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.
-12.026	-5.762	13.732	-5.862	-14.131	-0.036

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 : 0.013 / 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	0.050	0.006	3.253	-2.211	0.714	0.052	-1.622	-1.355	0.006
4	C	4	LEU	0	-0.026	-0.014	5.894	1.007	1.007	0.000	0.000	0.000	0.000
5	C	5	GLU	-1	-0.867	-0.933	2.376	-8.803	-4.335	4.604	-3.908	-5.164	-0.038
6	C	6	GLU	-1	-0.851	-0.928	2.681	1.848	2.482	7.329	-4.013	-3.950	0.010
7	C	7	GLN	0	0.002	0.006	3.604	3.021	-1.202	-0.070	4.883	-0.588	-0.002
8	C	8	LEU	0	-0.022	-0.018	6.826	-0.214	-0.214	0.000	0.000	0.000	0.000
9	C	9	HIS	0	0.017	0.022	2.771	-4.962	-2.620	1.818	-1.183	-2.977	-0.012
10	C	10	ASN	0	-0.017	-0.024	4.665	-0.384	-0.266	-0.001	-0.019	-0.097	0.000
11	C	11	VAL	0	-0.017	-0.006	7.214	-0.489	-0.489	0.000	0.000	0.000	0.000
12	C	12	GLU	-1	-0.904	-0.944	7.116	0.319	0.319	0.000	0.000	0.000	0.000
13	C	13	THR	0	0.042	0.020	6.665	-0.085	-0.085	0.000	0.000	0.000	0.000
14	C	14	VAL	0	0.016	0.011	8.812	-0.158	-0.158	0.000	0.000	0.000	0.000
15	C	15	ARG	1	0.937	0.985	10.854	-0.491	-0.491	0.000	0.000	0.000	0.000
16	C	16	SER	0	-0.026	-0.049	10.761	-0.095	-0.095	0.000	0.000	0.000	0.000
17	C	17	ILE	0	0.002	0.003	11.601	-0.059	-0.059	0.000	0.000	0.000	0.000
18	C	18	THR	0	-0.019	-0.007	14.656	-0.065	-0.065	0.000	0.000	0.000	0.000
19	C	19	MET	0	-0.007	-0.007	16.629	-0.038	-0.038	0.000	0.000	0.000	0.000
20	C	20	GLN	0	-0.007	-0.002	15.937	-0.006	-0.006	0.000	0.000	0.000	0.000
21	C	21	LEU	0	0.003	0.005	18.651	-0.030	-0.030	0.000	0.000	0.000	0.000
22	C	22	GLU	-1	-0.822	-0.927	20.728	0.163	0.163	0.000	0.000	0.000	0.000
23	C	23	MET	0	-0.063	-0.032	19.493	-0.031	-0.031	0.000	0.000	0.000	0.000
24	C	24	ALA	0	-0.001	0.003	22.821	-0.019	-0.019	0.000	0.000	0.000	0.000
25	C	25	LEU	0	0.033	0.020	24.558	-0.020	-0.020	0.000	0.000	0.000	0.000
26	C	26	THR	0	-0.061	-0.035	26.433	-0.019	-0.019	0.000	0.000	0.000	0.000
27	C	27	LYS	1	0.849	0.918	27.360	-0.144	-0.144	0.000	0.000	0.000	0.000
28	C	28	LEU	0	0.015	0.010	28.677	-0.010	-0.010	0.000	0.000	0.000	0.000
29	C	29	LYS	1	0.844	0.939	28.902	-0.147	-0.147	0.000	0.000	0.000	0.000
30	C	30	LYS	1	0.946	0.957	31.157	-0.112	-0.112	0.000	0.000	0.000	0.000
31	C	31	ASP	-1	-0.819	-0.891	32.091	0.108	0.108	0.000	0.000	0.000	0.000
32	C	32	MET	0	-0.015	0.011	34.695	-0.003	-0.003	0.000	0.000	0.000	0.000
33	C	33	MET	0	-0.047	-0.027	36.655	-0.007	-0.007	0.000	0.000	0.000	0.000
34	C	34	ARG	1	0.806	0.909	34.853	-0.097	-0.097	0.000	0.000	0.000	0.000
35	C	35	GLY	0	0.023	0.011	39.766	-0.002	-0.002	0.000	0.000	0.000	0.000
36	C	36	GLY	0	-0.019	0.000	40.389	0.003	0.003	0.000	0.000	0.000	0.000
37	C	37	ASP	-1	-0.787	-0.888	37.508	0.095	0.095	0.000	0.000	0.000	0.000
38	C	38	ALA	0	-0.013	0.005	40.469	0.000	0.000	0.000	0.000	0.000	0.000
39	C	39	LYS	1	0.822	0.888	35.285	-0.096	-0.096	0.000	0.000	0.000	0.000
40	C	40	GLN	0	0.048	0.019	36.815	0.000	0.000	0.000	0.000	0.000	0.000
41	C	41	TYR	0	0.078	0.025	34.034	0.006	0.006	0.000	0.000	0.000	0.000
42	C	42	GLN	0	-0.005	-0.012	33.258	0.008	0.008	0.000	0.000	0.000	0.000
43	C	43	VAL	0	0.008	-0.008	29.373	0.003	0.003	0.000	0.000	0.000	0.000
44	C	44	TRP	0	0.069	0.030	27.012	0.009	0.009	0.000	0.000	0.000	0.000
45	C	45	GLN	0	0.001	0.013	28.285	0.008	0.008	0.000	0.000	0.000	0.000
46	C	46	ARG	1	0.960	0.983	28.973	-0.123	-0.123	0.000	0.000	0.000	0.000
47	C	47	GLU	-1	-0.876	-0.924	23.607	0.234	0.234	0.000	0.000	0.000	0.000
48	C	48	SER	0	0.016	-0.015	24.147	0.012	0.012	0.000	0.000	0.000	0.000
49	C	49	LYS	1	0.771	0.870	24.982	-0.128	-0.128	0.000	0.000	0.000	0.000
50	C	50	ALA	0	0.021	0.010	22.951	0.002	0.002	0.000	0.000	0.000	0.000
51	C	51	LEU	0	-0.014	0.004	19.287	0.023	0.023	0.000	0.000	0.000	0.000
52	C	52	GLU	-1	-0.795	-0.890	20.936	0.159	0.159	0.000	0.000	0.000	0.000
53	C	53	SER	0	-0.024	-0.005	22.934	-0.007	-0.007	0.000	0.000	0.000	0.000
54	C	54	ALA	0	-0.003	0.000	17.616	0.004	0.004	0.000	0.000	0.000	0.000
55	C	55	ILE	0	-0.023	-0.018	18.579	0.016	0.016	0.000	0.000	0.000	0.000
56	C	56	ALA	0	-0.039	-0.022	19.756	-0.007	-0.007	0.000	0.000	0.000	0.000
57	C	57	ILE	0	-0.078	-0.031	17.488	-0.015	-0.015	0.000	0.000	0.000	0.000
58	C	58	ILE	0	-0.067	-0.015	14.636	0.003	0.003	0.000	0.000	0.000	0.000

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