FMO DATABASE

FMODB ID: 7G5VK

Calculation Name: 1ZV1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ZV1

Chain ID: A

ChEMBL ID:

UniProt ID: P23023

Base Structure: X-ray

Registration Date: 2023-06-19

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	59
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-345061.225744
FMO2-HF: Nuclear repulsion	319512.91858
FMO2-HF: Total energy	-25548.307164
FMO2-MP2: Total energy	-25621.924634

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(A:6:GLN)

Summations of interaction energy for fragment #1(A:6:GLN)

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.
-6.978	-1.143	2.412	-2.622	-5.623	0.008

Interaction energy analysis for fragmet #1(A:6:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.028 / q_NPA : -0.001

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	A	8	VAL	0	0.069	0.021	3.882	-1.627	-0.219	-0.004	-0.534	-0.869	0.001
4	A	9	PHE	0	-0.006	0.006	2.573	-0.395	0.919	0.496	-0.469	-1.341	-0.001
5	A	10	LEU	0	0.021	0.009	2.149	-1.306	-0.033	1.779	-0.792	-2.260	0.002
6	A	11	ASP	-1	-0.842	-0.920	5.949	-0.368	-0.230	-0.001	-0.004	-0.133	0.000
7	A	12	TYR	0	0.007	-0.005	7.718	0.269	0.269	0.000	0.000	0.000	0.000
8	A	13	CYS	0	-0.056	-0.015	6.904	0.176	0.176	0.000	0.000	0.000	0.000
9	A	14	GLN	0	-0.017	-0.026	9.225	-0.101	-0.101	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.800	0.896	11.404	0.798	0.798	0.000	0.000	0.000	0.000
11	A	16	LEU	0	0.009	0.011	12.563	0.070	0.070	0.000	0.000	0.000	0.000
12	A	17	LEU	0	-0.016	-0.019	12.474	0.035	0.035	0.000	0.000	0.000	0.000
13	A	18	GLU	-1	-0.825	-0.893	14.523	-0.563	-0.563	0.000	0.000	0.000	0.000
14	A	19	LYS	1	0.785	0.899	17.124	0.086	0.086	0.000	0.000	0.000	0.000
15	A	20	PHE	0	-0.021	-0.022	17.239	0.034	0.034	0.000	0.000	0.000	0.000
16	A	21	ARG	1	0.833	0.921	19.312	0.261	0.261	0.000	0.000	0.000	0.000
17	A	22	TYR	0	0.030	0.024	15.897	0.010	0.010	0.000	0.000	0.000	0.000
18	A	23	PRO	0	0.041	0.018	17.068	-0.053	-0.053	0.000	0.000	0.000	0.000
19	A	24	TRP	0	0.051	-0.002	8.901	0.049	0.049	0.000	0.000	0.000	0.000
20	A	25	GLU	-1	-0.948	-0.967	12.312	-0.733	-0.733	0.000	0.000	0.000	0.000
21	A	26	LEU	0	0.005	0.000	13.297	-0.012	-0.012	0.000	0.000	0.000	0.000
22	A	27	MET	0	0.001	0.013	7.566	0.227	0.227	0.000	0.000	0.000	0.000
23	A	28	PRO	0	-0.020	-0.014	7.978	0.010	0.010	0.000	0.000	0.000	0.000
24	A	29	LEU	0	0.021	0.011	9.047	0.265	0.265	0.000	0.000	0.000	0.000
25	A	30	MET	0	-0.025	0.006	9.872	0.207	0.207	0.000	0.000	0.000	0.000
26	A	31	TYR	0	0.034	0.010	2.857	-3.142	-1.440	0.142	-0.823	-1.020	0.006
27	A	32	VAL	0	-0.025	-0.015	7.431	0.565	0.565	0.000	0.000	0.000	0.000
28	A	33	ILE	0	0.018	0.014	10.081	0.188	0.188	0.000	0.000	0.000	0.000
29	A	34	LEU	0	0.006	0.009	8.056	0.044	0.044	0.000	0.000	0.000	0.000
30	A	35	LYS	1	0.868	0.936	6.385	-2.825	-2.825	0.000	0.000	0.000	0.000
31	A	36	ASP	-1	-0.892	-0.949	9.348	0.725	0.725	0.000	0.000	0.000	0.000
32	A	37	ALA	0	-0.039	-0.001	12.375	-0.133	-0.133	0.000	0.000	0.000	0.000
33	A	38	ASP	-1	-0.919	-0.952	10.954	0.887	0.887	0.000	0.000	0.000	0.000
34	A	39	ALA	0	-0.056	-0.037	7.642	0.006	0.006	0.000	0.000	0.000	0.000
35	A	40	ASN	0	0.000	0.009	9.627	-0.241	-0.241	0.000	0.000	0.000	0.000
36	A	41	ILE	0	0.071	0.023	12.164	-0.029	-0.029	0.000	0.000	0.000	0.000
37	A	42	GLU	-1	-0.886	-0.939	13.844	0.089	0.089	0.000	0.000	0.000	0.000
38	A	43	GLU	-1	-0.777	-0.845	16.501	0.232	0.232	0.000	0.000	0.000	0.000
39	A	44	ALA	0	0.004	-0.003	13.751	-0.024	-0.024	0.000	0.000	0.000	0.000
40	A	45	SER	0	-0.070	-0.047	15.855	-0.082	-0.082	0.000	0.000	0.000	0.000
41	A	46	ARG	1	0.789	0.868	18.465	-0.207	-0.207	0.000	0.000	0.000	0.000
42	A	47	ARG	1	0.829	0.882	15.952	-0.425	-0.425	0.000	0.000	0.000	0.000
43	A	48	ILE	0	-0.004	0.008	15.539	-0.027	-0.027	0.000	0.000	0.000	0.000
44	A	49	GLU	-1	-0.810	-0.913	19.987	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	50	GLU	-1	-0.902	-0.930	23.391	0.122	0.122	0.000	0.000	0.000	0.000
46	A	51	GLY	0	0.026	0.008	22.753	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	52	GLN	0	-0.017	-0.020	21.576	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	53	TYR	0	-0.014	0.006	25.115	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	54	VAL	0	0.023	0.007	27.029	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	55	VAL	0	0.016	0.009	25.034	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	56	ASN	0	-0.041	-0.019	28.218	-0.012	-0.012	0.000	0.000	0.000	0.000
52	A	57	GLU	-1	-0.820	-0.869	30.731	-0.011	-0.011	0.000	0.000	0.000	0.000
53	A	58	TYR	0	-0.020	-0.004	30.809	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	59	SER	0	-0.007	-0.028	30.895	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	60	ARG	1	0.801	0.866	33.570	0.022	0.022	0.000	0.000	0.000	0.000
56	A	61	GLN	0	-0.080	-0.052	36.274	0.003	0.003	0.000	0.000	0.000	0.000
57	A	62	HIS	0	-0.008	0.009	35.905	0.008	0.008	0.000	0.000	0.000	0.000
58	A	63	ASN	0	-0.094	-0.040	37.916	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	64	LEU	0	-0.009	0.011	32.173	-0.007	-0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:GLN)