FMO DATABASE

FMODB ID: KG7G3

Calculation Name: 1ZMM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ZMM

Chain ID: A

ChEMBL ID:

UniProt ID: P12838

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:

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	28
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-113854.626131
FMO2-HF: Nuclear repulsion	100337.655257
FMO2-HF: Total energy	-13516.970874
FMO2-MP2: Total energy	-13551.177544

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:VAL)

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

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.
-5.762	-2.689	4.864	-3.341	-4.597	-0.019

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.014 / q_NPA : 0.000

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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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	SER	0	-0.027	-0.017	3.772	-1.496	0.719	-0.015	-1.122	-1.078	0.002
4	A	4	CYS	0	0.013	0.014	5.891	0.069	0.069	0.000	0.000	0.000	0.000
5	A	5	ARG	1	0.802	0.865	5.498	0.644	0.644	0.000	0.000	0.000	0.000
6	A	6	LEU	0	0.029	0.011	11.530	0.031	0.031	0.000	0.000	0.000	0.000
7	A	7	VAL	0	0.011	0.020	14.594	0.015	0.015	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.001	-0.001	14.451	0.020	0.020	0.000	0.000	0.000	0.000
9	A	9	CYS	0	-0.018	-0.004	7.613	0.112	0.112	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.930	0.952	6.008	0.928	0.928	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.984	0.980	11.014	0.287	0.287	0.000	0.000	0.000	0.000
12	A	12	THR	0	0.010	0.006	7.529	0.145	0.145	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.791	-0.857	5.893	-1.400	-1.400	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.032	0.024	7.734	0.201	0.201	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.949	0.964	8.941	-0.028	-0.028	0.000	0.000	0.000	0.000
16	A	16	VAL	0	-0.008	-0.002	8.002	0.036	0.036	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.026	0.010	11.091	0.052	0.052	0.000	0.000	0.000	0.000
18	A	18	ASN	0	-0.076	-0.034	13.723	-0.059	-0.059	0.000	0.000	0.000	0.000
19	A	20	LEU	0	0.025	0.013	14.732	-0.030	-0.030	0.000	0.000	0.000	0.000
20	A	21	ILE	0	-0.001	-0.001	13.277	0.019	0.019	0.000	0.000	0.000	0.000
21	A	22	GLY	0	0.028	0.012	18.011	-0.017	-0.017	0.000	0.000	0.000	0.000
22	A	23	GLY	0	0.007	0.012	21.463	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	24	VAL	0	0.013	0.013	18.265	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	25	SER	0	0.012	0.003	18.263	0.021	0.021	0.000	0.000	0.000	0.000
25	A	26	PHE	0	-0.023	-0.014	13.032	-0.023	-0.023	0.000	0.000	0.000	0.000
26	A	27	THR	0	0.005	-0.006	12.070	0.055	0.055	0.000	0.000	0.000	0.000
27	A	28	TYR	0	0.015	-0.003	6.899	-0.179	-0.179	0.000	0.000	0.000	0.000
28	A	31	THR	0	0.022	0.024	2.069	-5.153	-4.295	4.879	-2.219	-3.519	-0.021

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