FMO DATABASE

FMODB ID: 63Q5Z

Calculation Name: 1MZW-B-Xray309

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1MZW

Chain ID: B

ChEMBL ID:

UniProt ID: O43447

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. 1.20200116

FMO calculation

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

Total energy (hartree)

FMO2-HF: Electronic energy	-117259.959395
FMO2-HF: Nuclear repulsion	105332.19671
FMO2-HF: Total energy	-11927.762685
FMO2-MP2: Total energy	-11963.645133

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(B:106:GLU )

Summations of interaction energy for fragment #1(B:106:GLU )

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.
-178.179	-176.217	17.155	-8.978	-10.141	0.084

Interaction energy analysis for fragmet #1(B:106:GLU )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.821 / q_NPA : -0.913

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	B	108	LYS	1	0.927	0.953	1.794	-89.551	-89.690	15.953	-8.067	-7.747	0.082
4	B	109	ALA	0	-0.023	-0.024	2.077	-14.881	-13.656	1.194	-0.627	-1.793	0.002
5	B	110	SER	0	0.025	0.016	3.206	-8.715	-7.990	0.008	-0.270	-0.463	0.000
6	B	111	LEU	0	0.022	0.010	5.615	-3.384	-3.384	0.000	0.000	0.000	0.000
7	B	112	ARG	1	0.920	0.978	5.071	-41.218	-41.218	0.000	0.000	0.000	0.000
8	B	113	ALA	0	-0.046	-0.019	7.927	-3.083	-3.083	0.000	0.000	0.000	0.000
9	B	114	LEU	0	-0.010	-0.001	9.761	-2.059	-2.059	0.000	0.000	0.000	0.000
10	B	115	GLY	0	-0.015	0.001	11.633	-1.384	-1.384	0.000	0.000	0.000	0.000
11	B	116	GLU	-1	-0.914	-0.950	11.059	20.277	20.277	0.000	0.000	0.000	0.000
12	B	117	PRO	0	0.001	-0.001	10.810	2.161	2.161	0.000	0.000	0.000	0.000
13	B	118	ILE	0	0.014	-0.002	6.252	2.472	2.472	0.000	0.000	0.000	0.000
14	B	119	THR	0	-0.056	-0.031	7.135	7.552	7.552	0.000	0.000	0.000	0.000
15	B	120	LEU	0	0.026	0.055	9.613	-2.323	-2.323	0.000	0.000	0.000	0.000
16	B	121	PHE	0	0.016	-0.016	12.881	1.005	1.005	0.000	0.000	0.000	0.000
17	B	122	GLY	0	-0.001	-0.004	14.875	-0.383	-0.383	0.000	0.000	0.000	0.000
18	B	123	GLU	-1	-0.751	-0.813	10.155	30.060	30.060	0.000	0.000	0.000	0.000
19	B	124	GLY	0	0.009	0.002	10.900	1.677	1.677	0.000	0.000	0.000	0.000
20	B	125	PRO	0	-0.081	-0.069	7.291	2.373	2.373	0.000	0.000	0.000	0.000
21	B	126	ALA	0	0.012	-0.005	8.166	2.554	2.554	0.000	0.000	0.000	0.000
22	B	127	GLU	-1	-0.796	-0.885	10.565	22.730	22.730	0.000	0.000	0.000	0.000
23	B	128	ARG	1	0.897	0.928	4.489	-45.566	-45.415	0.000	-0.014	-0.138	0.000
24	B	129	ARG	1	0.921	0.944	5.724	-41.602	-41.602	0.000	0.000	0.000	0.000
25	B	130	GLU	-1	-0.866	-0.934	8.283	21.361	21.361	0.000	0.000	0.000	0.000
26	B	131	ARG	1	0.767	0.845	9.375	-30.735	-30.735	0.000	0.000	0.000	0.000
27	B	132	LEU	0	-0.004	-0.010	6.369	-0.008	-0.008	0.000	0.000	0.000	0.000
28	B	133	ARG	1	0.889	0.948	10.438	-23.411	-23.411	0.000	0.000	0.000	0.000
29	B	134	ASN	0	-0.050	-0.030	11.832	-2.314	-2.314	0.000	0.000	0.000	0.000
30	B	135	ILE	0	-0.061	-0.009	12.414	-1.083	-1.083	0.000	0.000	0.000	0.000
31	B	136	LEU	-1	-0.969	-0.969	8.574	19.299	19.299	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:106:GLU )