FMO DATABASE

FMODB ID: KG723

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:

Apendix: None

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	58
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-288222.483342
FMO2-HF: Nuclear repulsion	263767.57747
FMO2-HF: Total energy	-24454.905872
FMO2-MP2: Total energy	-24523.058304

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.
-16.818	-8.48	12.675	-7.367	-13.645	-0.059

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 : -0.020 / q_NPA : -0.009

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	C	3	GLN	0	0.101	0.032	3.131	-2.050	-0.120	0.092	-1.107	-0.914	-0.001
4	C	4	LEU	0	-0.016	-0.009	5.764	0.701	0.701	0.000	0.000	0.000	0.000
5	C	5	GLU	-1	-0.891	-0.954	2.130	-11.794	-8.136	8.122	-5.060	-6.721	-0.054
6	C	6	GLU	-1	-0.911	-0.968	2.882	0.620	2.621	3.174	-2.159	-3.016	0.004
7	C	7	GLN	0	0.000	0.007	3.850	1.078	-0.440	-0.005	1.932	-0.409	-0.001
8	C	8	LEU	0	-0.023	-0.016	6.778	-0.096	-0.096	0.000	0.000	0.000	0.000
9	C	9	HIS	0	0.037	0.030	2.945	-3.904	-1.749	1.293	-0.954	-2.494	-0.007
10	C	10	ASN	0	0.008	0.000	4.907	-0.264	-0.152	-0.001	-0.019	-0.091	0.000
11	C	11	VAL	0	-0.014	-0.005	7.415	-0.394	-0.394	0.000	0.000	0.000	0.000
12	C	12	GLU	-1	-0.935	-0.966	6.881	-0.203	-0.203	0.000	0.000	0.000	0.000
13	C	13	THR	0	0.057	0.021	6.530	-0.121	-0.121	0.000	0.000	0.000	0.000
14	C	14	VAL	0	0.003	0.003	9.098	-0.128	-0.128	0.000	0.000	0.000	0.000
15	C	15	ARG	1	0.937	0.983	11.126	-0.145	-0.145	0.000	0.000	0.000	0.000
16	C	16	SER	0	-0.026	-0.039	10.763	-0.050	-0.050	0.000	0.000	0.000	0.000
17	C	17	ILE	0	-0.001	-0.002	11.874	-0.034	-0.034	0.000	0.000	0.000	0.000
18	C	18	THR	0	0.004	0.011	14.924	-0.032	-0.032	0.000	0.000	0.000	0.000
19	C	19	MET	0	-0.018	-0.010	16.831	-0.024	-0.024	0.000	0.000	0.000	0.000
20	C	20	GLN	0	-0.003	0.004	16.066	-0.005	-0.005	0.000	0.000	0.000	0.000
21	C	21	LEU	0	0.001	0.006	18.830	-0.013	-0.013	0.000	0.000	0.000	0.000
22	C	22	GLU	-1	-0.845	-0.944	20.990	0.042	0.042	0.000	0.000	0.000	0.000
23	C	23	MET	0	-0.056	-0.033	19.800	-0.013	-0.013	0.000	0.000	0.000	0.000
24	C	24	ALA	0	0.002	0.008	23.053	-0.007	-0.007	0.000	0.000	0.000	0.000
25	C	25	LEU	0	0.035	0.020	24.764	-0.006	-0.006	0.000	0.000	0.000	0.000
26	C	26	THR	0	-0.054	-0.031	26.720	-0.005	-0.005	0.000	0.000	0.000	0.000
27	C	27	LYS	1	0.857	0.940	27.525	-0.021	-0.021	0.000	0.000	0.000	0.000
28	C	28	LEU	0	0.015	0.007	28.885	-0.003	-0.003	0.000	0.000	0.000	0.000
29	C	29	LYS	1	0.855	0.948	29.124	-0.034	-0.034	0.000	0.000	0.000	0.000
30	C	30	LYS	1	0.950	0.959	31.251	-0.007	-0.007	0.000	0.000	0.000	0.000
31	C	31	ASP	-1	-0.844	-0.921	32.330	0.013	0.013	0.000	0.000	0.000	0.000
32	C	32	MET	0	-0.022	0.009	34.863	0.000	0.000	0.000	0.000	0.000	0.000
33	C	33	MET	0	-0.046	-0.026	36.853	-0.002	-0.002	0.000	0.000	0.000	0.000
34	C	34	ARG	1	0.809	0.906	34.830	-0.011	-0.011	0.000	0.000	0.000	0.000
35	C	35	GLY	0	0.024	0.014	39.914	-0.001	-0.001	0.000	0.000	0.000	0.000
36	C	36	GLY	0	-0.021	-0.001	40.588	0.001	0.001	0.000	0.000	0.000	0.000
37	C	37	ASP	-1	-0.787	-0.887	37.675	0.025	0.025	0.000	0.000	0.000	0.000
38	C	38	ALA	0	-0.014	-0.001	40.505	0.000	0.000	0.000	0.000	0.000	0.000
39	C	39	LYS	1	0.827	0.895	35.648	-0.026	-0.026	0.000	0.000	0.000	0.000
40	C	40	GLN	0	0.047	0.022	37.349	-0.001	-0.001	0.000	0.000	0.000	0.000
41	C	41	TYR	0	0.067	0.021	34.350	0.003	0.003	0.000	0.000	0.000	0.000
42	C	42	GLN	0	-0.009	-0.021	33.641	0.003	0.003	0.000	0.000	0.000	0.000
43	C	43	VAL	0	0.005	-0.009	30.359	0.002	0.002	0.000	0.000	0.000	0.000
44	C	44	TRP	0	0.102	0.049	27.411	0.004	0.004	0.000	0.000	0.000	0.000
45	C	45	GLN	0	0.027	0.068	28.616	0.004	0.004	0.000	0.000	0.000	0.000
46	C	46	ARG	1	0.973	0.991	29.343	-0.047	-0.047	0.000	0.000	0.000	0.000
47	C	47	GLU	-1	-0.888	-0.933	24.198	0.092	0.092	0.000	0.000	0.000	0.000
48	C	48	SER	0	0.005	-0.077	24.513	0.008	0.008	0.000	0.000	0.000	0.000
49	C	49	LYS	1	0.831	0.917	25.309	-0.038	-0.038	0.000	0.000	0.000	0.000
50	C	50	ALA	0	0.007	0.010	23.250	0.001	0.001	0.000	0.000	0.000	0.000
51	C	51	LEU	0	-0.008	0.012	20.230	0.014	0.014	0.000	0.000	0.000	0.000
52	C	52	GLU	-1	-0.860	-0.938	21.268	0.055	0.055	0.000	0.000	0.000	0.000
53	C	53	SER	0	-0.040	-0.007	23.259	-0.003	-0.003	0.000	0.000	0.000	0.000
54	C	54	ALA	0	0.013	0.007	17.902	0.004	0.004	0.000	0.000	0.000	0.000
55	C	55	ILE	0	-0.012	-0.016	18.834	0.008	0.008	0.000	0.000	0.000	0.000
56	C	56	ALA	0	-0.039	-0.028	20.048	-0.006	-0.006	0.000	0.000	0.000	0.000
57	C	57	ILE	0	-0.088	-0.024	17.772	-0.009	-0.009	0.000	0.000	0.000	0.000
58	C	58	ILE	0	-0.080	-0.023	14.837	0.001	0.001	0.000	0.000	0.000	0.000

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