FMO DATABASE

FMODB ID: 1N2NZ

Calculation Name: 1ZW0-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ZW0

Chain ID: B

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	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	59
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-302527.243296
FMO2-HF: Nuclear repulsion	277475.33433
FMO2-HF: Total energy	-25051.908966
FMO2-MP2: Total energy	-25121.846701

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(B:1:MET)

Summations of interaction energy for fragment #1(B: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.
-15.793	-9.295	1.845	-3.629	-4.716	-0.031

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.030 / q_NPA : -0.017

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	B	3	GLN	0	-0.007	-0.004	3.884	-0.614	0.995	-0.009	-0.702	-0.898	0.001
4	B	4	LEU	0	0.018	0.011	2.895	-0.987	0.064	0.190	-0.315	-0.927	0.000
5	B	5	GLU	-1	-0.893	-0.959	2.448	-15.696	-11.858	1.664	-2.612	-2.891	-0.032
6	B	6	GLU	-1	-0.858	-0.907	5.913	0.349	0.349	0.000	0.000	0.000	0.000
7	B	7	GLN	0	-0.012	-0.015	7.969	0.087	0.087	0.000	0.000	0.000	0.000
8	B	8	LEU	0	-0.031	-0.018	6.515	0.149	0.149	0.000	0.000	0.000	0.000
9	B	9	HIS	0	0.018	0.017	9.766	0.103	0.103	0.000	0.000	0.000	0.000
10	B	10	ASN	0	-0.032	-0.021	11.761	0.174	0.174	0.000	0.000	0.000	0.000
11	B	11	VAL	0	0.009	0.004	13.147	0.095	0.095	0.000	0.000	0.000	0.000
12	B	12	GLU	-1	-0.791	-0.866	13.929	-0.548	-0.548	0.000	0.000	0.000	0.000
13	B	13	THR	0	-0.029	-0.025	15.404	0.076	0.076	0.000	0.000	0.000	0.000
14	B	14	VAL	0	0.003	0.001	17.611	0.060	0.060	0.000	0.000	0.000	0.000
15	B	15	ARG	1	0.860	0.919	17.297	0.510	0.510	0.000	0.000	0.000	0.000
16	B	16	SER	0	-0.012	-0.002	19.276	0.059	0.059	0.000	0.000	0.000	0.000
17	B	17	ILE	0	-0.002	-0.007	21.136	0.035	0.035	0.000	0.000	0.000	0.000
18	B	18	THR	0	-0.036	-0.022	23.040	0.039	0.039	0.000	0.000	0.000	0.000
19	B	19	MET	0	0.039	0.019	20.829	0.024	0.024	0.000	0.000	0.000	0.000
20	B	20	GLN	0	-0.045	-0.021	23.034	0.039	0.039	0.000	0.000	0.000	0.000
21	B	21	LEU	0	-0.005	0.005	27.238	0.022	0.022	0.000	0.000	0.000	0.000
22	B	22	GLU	-1	-0.808	-0.905	26.885	-0.213	-0.213	0.000	0.000	0.000	0.000
23	B	23	MET	0	-0.014	0.005	28.637	0.012	0.012	0.000	0.000	0.000	0.000
24	B	24	ALA	0	-0.015	-0.004	31.410	0.014	0.014	0.000	0.000	0.000	0.000
25	B	25	LEU	0	-0.001	-0.004	32.411	0.014	0.014	0.000	0.000	0.000	0.000
26	B	26	THR	0	-0.013	-0.035	33.691	0.014	0.014	0.000	0.000	0.000	0.000
27	B	27	LYS	1	0.860	0.914	35.659	0.149	0.149	0.000	0.000	0.000	0.000
28	B	28	LEU	0	0.013	0.016	37.515	0.008	0.008	0.000	0.000	0.000	0.000
29	B	29	LYS	1	0.881	0.920	38.103	0.119	0.119	0.000	0.000	0.000	0.000
30	B	30	LYS	1	0.823	0.906	39.916	0.120	0.120	0.000	0.000	0.000	0.000
31	B	31	ASP	-1	-0.825	-0.891	41.157	-0.119	-0.119	0.000	0.000	0.000	0.000
32	B	32	MET	0	-0.047	0.008	42.858	0.006	0.006	0.000	0.000	0.000	0.000
33	B	33	MET	0	-0.096	-0.004	44.988	0.009	0.009	0.000	0.000	0.000	0.000
34	B	41	TYR	0	0.040	-0.023	49.516	0.002	0.002	0.000	0.000	0.000	0.000
35	B	42	GLN	0	0.056	0.025	51.774	-0.002	-0.002	0.000	0.000	0.000	0.000
36	B	43	VAL	0	0.010	0.006	49.601	-0.001	-0.001	0.000	0.000	0.000	0.000
37	B	44	TRP	0	0.087	0.047	47.621	-0.002	-0.002	0.000	0.000	0.000	0.000
38	B	45	GLN	0	0.001	0.008	46.810	-0.002	-0.002	0.000	0.000	0.000	0.000
39	B	46	ARG	1	0.891	0.929	46.480	0.056	0.056	0.000	0.000	0.000	0.000
40	B	47	GLU	-1	-0.873	-0.935	43.230	-0.091	-0.091	0.000	0.000	0.000	0.000
41	B	48	SER	0	0.032	-0.003	42.499	-0.007	-0.007	0.000	0.000	0.000	0.000
42	B	49	LYS	1	0.818	0.894	41.557	0.083	0.083	0.000	0.000	0.000	0.000
43	B	50	ALA	0	0.020	0.024	41.205	-0.002	-0.002	0.000	0.000	0.000	0.000
44	B	51	LEU	0	0.031	0.009	37.828	-0.005	-0.005	0.000	0.000	0.000	0.000
45	B	52	GLU	-1	-0.778	-0.863	36.892	-0.105	-0.105	0.000	0.000	0.000	0.000
46	B	53	SER	0	-0.027	-0.020	36.667	-0.003	-0.003	0.000	0.000	0.000	0.000
47	B	54	ALA	0	-0.011	-0.005	34.917	-0.003	-0.003	0.000	0.000	0.000	0.000
48	B	55	ILE	0	-0.018	-0.004	32.226	-0.007	-0.007	0.000	0.000	0.000	0.000
49	B	56	ALA	0	0.003	-0.002	31.635	-0.009	-0.009	0.000	0.000	0.000	0.000
50	B	57	ILE	0	-0.012	-0.010	31.716	-0.003	-0.003	0.000	0.000	0.000	0.000
51	B	58	ILE	0	-0.018	-0.011	27.605	-0.003	-0.003	0.000	0.000	0.000	0.000
52	B	59	HIS	0	-0.043	-0.028	27.245	-0.007	-0.007	0.000	0.000	0.000	0.000
53	B	60	TYR	0	-0.033	-0.016	26.693	-0.009	-0.009	0.000	0.000	0.000	0.000
54	B	61	VAL	0	-0.015	-0.010	25.375	-0.004	-0.004	0.000	0.000	0.000	0.000
55	B	62	ALA	0	0.005	0.004	23.090	-0.008	-0.008	0.000	0.000	0.000	0.000
56	B	63	GLY	0	0.011	0.013	21.928	-0.031	-0.031	0.000	0.000	0.000	0.000
57	B	64	ASP	-1	-0.889	-0.934	21.520	-0.172	-0.172	0.000	0.000	0.000	0.000
58	B	65	LEU	0	-0.063	-0.007	17.947	-0.008	-0.008	0.000	0.000	0.000	0.000
59	B	66	LYS	1	0.774	0.863	14.139	0.441	0.441	0.000	0.000	0.000	0.000

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