FMO DATABASE

FMODB ID: 1N66Z

Calculation Name: 1ZVB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ZVB

Chain ID: A

ChEMBL ID:

UniProt ID: P59594

Base Structure: X-ray

Registration Date: 2023-09-22

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	34
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-104941.903479
FMO2-HF: Nuclear repulsion	92416.113992
FMO2-HF: Total energy	-12525.789486
FMO2-MP2: Total energy	-12563.154391

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:1:ALA)

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

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.
0.144	5.225	0.492	-2.412	-3.163	-0.003

Interaction energy analysis for fragmet #1(A:1:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.088 / q_NPA : 0.044

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	3	ASN	0	0.069	0.032	3.406	-1.393	0.946	0.015	-1.131	-1.224	0.005
4	A	4	THR	0	-0.013	-0.006	2.800	-1.642	0.682	0.478	-1.137	-1.665	-0.008
5	A	5	LEU	0	0.071	0.046	3.941	0.695	1.113	-0.001	-0.144	-0.274	0.000
6	A	6	VAL	0	0.038	0.016	5.661	0.822	0.822	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.898	0.956	7.374	1.166	1.166	0.000	0.000	0.000	0.000
8	A	8	GLN	0	0.021	0.002	5.673	-0.356	-0.356	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.004	0.000	9.437	0.232	0.232	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.011	-0.017	11.525	0.195	0.195	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.005	-0.002	12.703	0.120	0.120	0.000	0.000	0.000	0.000
12	A	12	ASN	0	-0.031	-0.013	12.075	0.134	0.134	0.000	0.000	0.000	0.000
13	A	13	PHE	0	0.019	0.001	14.534	0.059	0.059	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.018	0.022	17.183	0.053	0.053	0.000	0.000	0.000	0.000
15	A	15	ALA	0	-0.005	-0.005	18.200	0.044	0.044	0.000	0.000	0.000	0.000
16	A	16	ILE	0	0.008	-0.006	18.045	0.032	0.032	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.014	0.003	21.263	0.032	0.032	0.000	0.000	0.000	0.000
18	A	18	SER	0	0.022	0.001	22.873	0.025	0.025	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.021	-0.009	23.599	0.020	0.020	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.001	-0.005	24.552	0.016	0.016	0.000	0.000	0.000	0.000
21	A	21	ASN	0	0.011	0.005	26.637	0.017	0.017	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.849	-0.891	28.670	-0.123	-0.123	0.000	0.000	0.000	0.000
23	A	23	ILE	0	-0.011	-0.016	28.265	0.011	0.011	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.004	0.005	30.682	0.008	0.008	0.000	0.000	0.000	0.000
25	A	25	SER	0	0.027	0.006	32.800	0.009	0.009	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.759	0.863	31.695	0.128	0.128	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.022	-0.005	35.730	0.006	0.006	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.874	-0.941	36.901	-0.104	-0.104	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.731	0.858	39.311	0.085	0.085	0.000	0.000	0.000	0.000
30	A	30	VAL	0	0.014	0.006	39.865	0.004	0.004	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.936	-0.985	40.172	-0.088	-0.088	0.000	0.000	0.000	0.000
32	A	32	ALA	0	-0.045	-0.013	43.402	0.003	0.003	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.891	-0.929	43.401	-0.071	-0.071	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.075	-0.020	45.563	0.005	0.005	0.000	0.000	0.000	0.000

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