FMO DATABASE

FMODB ID: N3RYQ

Calculation Name: 1ZS4-D-Xray316

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ZS4

Chain ID: D

ChEMBL ID:

UniProt ID: P03042

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	75
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-395301.373821
FMO2-HF: Nuclear repulsion	366294.70046
FMO2-HF: Total energy	-29006.673361
FMO2-MP2: Total energy	-29090.851166

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(D:6:ACE )

Summations of interaction energy for fragment #1(D:6:ACE )

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.
2.071	2.766	-0.005	-0.328	-0.362	0.001

Interaction energy analysis for fragmet #1(D:6:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.053 / q_NPA : 0.020

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	D	8	ASN	0	0.015	0.002	3.849	1.001	1.696	-0.005	-0.328	-0.362	0.001
4	D	9	GLU	-1	-0.782	-0.899	6.833	-0.079	-0.079	0.000	0.000	0.000	0.000
5	D	10	ALA	0	0.050	0.027	7.930	0.043	0.043	0.000	0.000	0.000	0.000
6	D	11	LEU	0	0.009	0.001	10.517	0.013	0.013	0.000	0.000	0.000	0.000
7	D	12	ARG	1	0.896	0.966	7.232	0.232	0.232	0.000	0.000	0.000	0.000
8	D	13	ILE	0	0.010	0.004	10.475	0.060	0.060	0.000	0.000	0.000	0.000
9	D	14	GLU	-1	-0.875	-0.951	12.939	-0.171	-0.171	0.000	0.000	0.000	0.000
10	D	15	SER	0	-0.039	-0.011	13.894	0.042	0.042	0.000	0.000	0.000	0.000
11	D	16	ALA	0	0.012	0.001	14.349	0.030	0.030	0.000	0.000	0.000	0.000
12	D	17	LEU	0	-0.006	0.006	16.107	0.028	0.028	0.000	0.000	0.000	0.000
13	D	18	LEU	0	0.013	-0.011	18.500	0.020	0.020	0.000	0.000	0.000	0.000
14	D	19	ASN	0	0.012	0.010	17.923	0.018	0.018	0.000	0.000	0.000	0.000
15	D	20	LYS	1	0.961	0.978	20.353	0.061	0.061	0.000	0.000	0.000	0.000
16	D	21	ILE	0	-0.016	-0.012	22.134	0.011	0.011	0.000	0.000	0.000	0.000
17	D	22	ALA	0	-0.049	-0.021	23.879	0.007	0.007	0.000	0.000	0.000	0.000
18	D	23	MET	0	-0.059	-0.031	23.843	0.005	0.005	0.000	0.000	0.000	0.000
19	D	24	LEU	0	-0.041	0.008	26.410	0.007	0.007	0.000	0.000	0.000	0.000
20	D	25	GLY	0	0.054	0.028	28.362	0.005	0.005	0.000	0.000	0.000	0.000
21	D	26	THR	0	-0.054	-0.047	30.459	0.001	0.001	0.000	0.000	0.000	0.000
22	D	27	GLU	-1	-0.900	-0.957	32.177	-0.029	-0.029	0.000	0.000	0.000	0.000
23	D	28	LYS	1	1.055	1.029	31.741	0.030	0.030	0.000	0.000	0.000	0.000
24	D	29	THR	0	0.000	0.001	27.766	0.000	0.000	0.000	0.000	0.000	0.000
25	D	30	ALA	0	-0.042	-0.030	30.173	0.001	0.001	0.000	0.000	0.000	0.000
26	D	31	GLU	-1	-0.941	-0.966	32.936	-0.019	-0.019	0.000	0.000	0.000	0.000
27	D	32	ALA	0	-0.026	-0.004	29.748	0.003	0.003	0.000	0.000	0.000	0.000
28	D	33	VAL	0	-0.058	-0.039	28.006	0.002	0.002	0.000	0.000	0.000	0.000
29	D	34	GLY	0	0.028	0.038	31.148	0.001	0.001	0.000	0.000	0.000	0.000
30	D	35	VAL	0	-0.068	-0.026	31.868	0.000	0.000	0.000	0.000	0.000	0.000
31	D	36	ASP	-1	-0.794	-0.895	34.778	-0.031	-0.031	0.000	0.000	0.000	0.000
32	D	37	LYS	1	0.963	0.962	35.483	0.033	0.033	0.000	0.000	0.000	0.000
33	D	38	SER	0	-0.098	-0.053	35.601	-0.004	-0.004	0.000	0.000	0.000	0.000
34	D	39	GLN	0	0.033	0.014	34.763	-0.005	-0.005	0.000	0.000	0.000	0.000
35	D	40	ILE	0	0.031	0.027	29.643	-0.004	-0.004	0.000	0.000	0.000	0.000
36	D	41	SER	0	-0.019	-0.011	29.626	-0.007	-0.007	0.000	0.000	0.000	0.000
37	D	42	ARG	1	0.931	0.947	28.833	0.043	0.043	0.000	0.000	0.000	0.000
38	D	43	TRP	0	0.071	0.042	25.879	-0.007	-0.007	0.000	0.000	0.000	0.000
39	D	44	LYS	1	0.945	0.971	25.237	0.073	0.073	0.000	0.000	0.000	0.000
40	D	45	ARG	1	0.872	0.940	24.451	0.069	0.069	0.000	0.000	0.000	0.000
41	D	46	ASP	-1	-0.861	-0.935	24.397	-0.077	-0.077	0.000	0.000	0.000	0.000
42	D	47	TRP	0	-0.016	-0.024	24.226	-0.003	-0.003	0.000	0.000	0.000	0.000
43	D	48	ILE	0	0.008	0.024	19.553	0.004	0.004	0.000	0.000	0.000	0.000
44	D	49	PRO	0	0.066	0.053	18.675	-0.003	-0.003	0.000	0.000	0.000	0.000
45	D	50	LYS	1	0.879	0.948	18.400	0.058	0.058	0.000	0.000	0.000	0.000
46	D	51	PHE	0	0.034	-0.004	19.434	0.008	0.008	0.000	0.000	0.000	0.000
47	D	52	SER	0	0.008	0.001	15.176	0.010	0.010	0.000	0.000	0.000	0.000
48	D	53	MET	0	-0.030	-0.009	12.467	-0.015	-0.015	0.000	0.000	0.000	0.000
49	D	54	LEU	0	0.004	0.004	15.249	0.021	0.021	0.000	0.000	0.000	0.000
50	D	55	LEU	0	0.002	-0.010	15.471	0.021	0.021	0.000	0.000	0.000	0.000
51	D	56	ALA	0	-0.013	-0.010	11.039	0.025	0.025	0.000	0.000	0.000	0.000
52	D	57	VAL	0	-0.040	-0.014	12.140	0.055	0.055	0.000	0.000	0.000	0.000
53	D	58	LEU	0	-0.071	-0.031	14.352	0.027	0.027	0.000	0.000	0.000	0.000
54	D	59	GLU	-1	-0.910	-0.950	11.409	0.341	0.341	0.000	0.000	0.000	0.000
55	D	60	TRP	0	-0.006	-0.013	13.014	0.012	0.012	0.000	0.000	0.000	0.000
56	D	61	GLY	0	-0.028	-0.019	12.805	-0.016	-0.016	0.000	0.000	0.000	0.000
57	D	62	VAL	0	0.012	0.014	9.361	0.009	0.009	0.000	0.000	0.000	0.000
58	D	63	VAL	0	0.082	0.039	11.694	0.022	0.022	0.000	0.000	0.000	0.000
59	D	64	ASP	-1	-0.933	-0.966	15.008	0.097	0.097	0.000	0.000	0.000	0.000
60	D	65	ASP	-1	-0.923	-0.955	9.672	0.396	0.396	0.000	0.000	0.000	0.000
61	D	66	ASP	-1	-0.905	-0.964	12.048	0.436	0.436	0.000	0.000	0.000	0.000
62	D	67	MET	0	-0.042	-0.027	13.956	-0.023	-0.023	0.000	0.000	0.000	0.000
63	D	68	ALA	0	0.000	0.015	14.756	-0.017	-0.017	0.000	0.000	0.000	0.000
64	D	69	ARG	1	0.832	0.908	9.903	-0.484	-0.484	0.000	0.000	0.000	0.000
65	D	70	LEU	0	0.043	0.017	15.619	-0.017	-0.017	0.000	0.000	0.000	0.000
66	D	71	ALA	0	-0.006	0.005	18.793	-0.017	-0.017	0.000	0.000	0.000	0.000
67	D	72	ARG	1	0.930	0.962	13.493	-0.210	-0.210	0.000	0.000	0.000	0.000
68	D	73	GLN	0	-0.020	-0.011	17.401	-0.014	-0.014	0.000	0.000	0.000	0.000
69	D	74	VAL	0	0.038	0.011	20.970	-0.011	-0.011	0.000	0.000	0.000	0.000
70	D	75	ALA	0	-0.001	0.004	23.377	-0.011	-0.011	0.000	0.000	0.000	0.000
71	D	76	ALA	0	-0.011	0.001	23.229	-0.009	-0.009	0.000	0.000	0.000	0.000
72	D	77	ILE	0	-0.060	-0.021	25.137	-0.006	-0.006	0.000	0.000	0.000	0.000
73	D	78	LEU	0	-0.036	-0.035	27.466	-0.007	-0.007	0.000	0.000	0.000	0.000
74	D	79	THR	0	-0.076	-0.021	27.644	-0.008	-0.008	0.000	0.000	0.000	0.000
75	D	80	NME	0	-0.017	0.001	29.979	-0.006	-0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:6:ACE )