FMO DATABASE

FMODB ID: QV7VY

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	OptHSide
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	-114154.768589
FMO2-HF: Nuclear repulsion	100637.829654
FMO2-HF: Total energy	-13516.938935
FMO2-MP2: Total energy	-13551.147067

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.
-6.32	-3.554	5.952	-3.781	-4.939	-0.022

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 : -0.008 / q_NPA : -0.010

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	SER	0	-0.021	-0.008	3.737	-1.977	0.503	-0.028	-1.212	-1.241	0.002
4	A	4	CYS	0	0.006	0.018	5.681	0.155	0.155	0.000	0.000	0.000	0.000
5	A	5	ARG	1	0.791	0.847	6.105	0.671	0.671	0.000	0.000	0.000	0.000
6	A	6	LEU	0	0.049	0.016	11.269	0.038	0.038	0.000	0.000	0.000	0.000
7	A	7	VAL	0	0.007	0.017	14.494	0.017	0.017	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.011	-0.003	14.691	0.025	0.025	0.000	0.000	0.000	0.000
9	A	9	CYS	0	-0.050	-0.007	7.719	0.140	0.140	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.965	0.973	7.337	0.846	0.846	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.990	0.985	10.996	0.275	0.275	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.007	-0.011	7.491	0.139	0.139	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.779	-0.839	5.850	-1.334	-1.334	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.028	0.020	7.397	0.151	0.151	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.959	0.967	8.624	-0.069	-0.069	0.000	0.000	0.000	0.000
16	A	16	VAL	0	-0.012	-0.009	7.793	0.035	0.035	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.018	0.011	10.839	0.018	0.018	0.000	0.000	0.000	0.000
18	A	18	ASN	0	-0.069	-0.032	13.471	-0.048	-0.048	0.000	0.000	0.000	0.000
19	A	20	LEU	0	0.038	0.030	14.471	-0.035	-0.035	0.000	0.000	0.000	0.000
20	A	21	ILE	0	0.004	-0.001	12.765	0.016	0.016	0.000	0.000	0.000	0.000
21	A	22	GLY	0	0.033	0.015	17.502	-0.017	-0.017	0.000	0.000	0.000	0.000
22	A	23	GLY	0	0.003	0.004	20.876	-0.010	-0.010	0.000	0.000	0.000	0.000
23	A	24	VAL	0	0.015	0.018	18.216	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	25	SER	0	-0.013	-0.015	17.978	0.023	0.023	0.000	0.000	0.000	0.000
25	A	26	PHE	0	-0.016	-0.009	12.850	-0.026	-0.026	0.000	0.000	0.000	0.000
26	A	27	THR	0	-0.003	-0.013	12.150	0.061	0.061	0.000	0.000	0.000	0.000
27	A	28	TYR	0	0.024	-0.006	6.687	-0.157	-0.157	0.000	0.000	0.000	0.000
28	A	31	THR	0	0.028	0.023	2.032	-5.254	-4.968	5.980	-2.569	-3.698	-0.024

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