FMO DATABASE

FMODB ID: 9GL62

Calculation Name: 1MZW-B-Xray372

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: 2023-03-13

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	31
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-117256.169332
FMO2-HF: Nuclear repulsion	105327.47264
FMO2-HF: Total energy	-11928.696693
FMO2-MP2: Total energy	-11964.529629

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.
-236.781	-238.688	29.711	-13.985	-13.82	0.137

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 : -0.721 / q_NPA : -0.839

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	0.887	0.923	1.695	-144.716	-149.076	28.017	-12.688	-10.968	0.139
4	B	109	ALA	0	-0.046	-0.024	2.033	-14.246	-12.956	1.684	-0.878	-2.096	-0.002
5	B	110	SER	0	0.014	-0.004	3.336	-8.493	-7.437	0.011	-0.416	-0.652	0.000
6	B	111	LEU	0	-0.010	-0.004	5.563	-3.091	-3.091	0.000	0.000	0.000	0.000
7	B	112	ARG	1	0.960	0.980	5.298	-39.889	-39.889	0.000	0.000	0.000	0.000
8	B	113	ALA	0	-0.040	-0.016	7.901	-2.806	-2.806	0.000	0.000	0.000	0.000
9	B	114	LEU	0	-0.008	0.002	9.625	-1.958	-1.958	0.000	0.000	0.000	0.000
10	B	115	GLY	0	-0.017	0.001	11.566	-1.475	-1.475	0.000	0.000	0.000	0.000
11	B	116	GLU	-1	-0.852	-0.915	10.932	22.209	22.209	0.000	0.000	0.000	0.000
12	B	117	PRO	0	0.000	0.000	10.512	2.328	2.328	0.000	0.000	0.000	0.000
13	B	118	ILE	0	-0.003	-0.002	6.037	1.958	1.958	0.000	0.000	0.000	0.000
14	B	119	THR	0	-0.004	-0.011	6.562	9.424	9.424	0.000	0.000	0.000	0.000
15	B	120	LEU	0	0.027	0.035	9.176	-2.619	-2.619	0.000	0.000	0.000	0.000
16	B	121	PHE	0	-0.001	-0.016	12.595	1.090	1.090	0.000	0.000	0.000	0.000
17	B	122	GLY	0	0.026	0.014	14.372	-0.783	-0.783	0.000	0.000	0.000	0.000
18	B	123	GLU	-1	-0.822	-0.873	9.530	32.065	32.065	0.000	0.000	0.000	0.000
19	B	124	GLY	0	0.093	0.040	10.196	2.934	2.934	0.000	0.000	0.000	0.000
20	B	125	PRO	0	-0.039	-0.047	7.454	2.966	2.966	0.000	0.000	0.000	0.000
21	B	126	ALA	0	-0.019	0.013	7.983	3.113	3.113	0.000	0.000	0.000	0.000
22	B	127	GLU	-1	-0.743	-0.879	10.702	26.468	26.468	0.000	0.000	0.000	0.000
23	B	128	ARG	1	0.813	0.913	4.970	-43.302	-43.195	-0.001	-0.003	-0.104	0.000
24	B	129	ARG	1	0.865	0.917	6.053	-39.259	-39.259	0.000	0.000	0.000	0.000
25	B	130	GLU	-1	-0.762	-0.840	8.659	19.155	19.155	0.000	0.000	0.000	0.000
26	B	131	ARG	1	0.771	0.842	9.468	-30.225	-30.225	0.000	0.000	0.000	0.000
27	B	132	LEU	0	0.016	0.003	5.934	-0.652	-0.652	0.000	0.000	0.000	0.000
28	B	133	ARG	1	0.764	0.845	10.445	-22.297	-22.297	0.000	0.000	0.000	0.000
29	B	134	ASN	0	-0.055	-0.024	11.782	-2.503	-2.503	0.000	0.000	0.000	0.000
30	B	135	ILE	0	-0.023	0.007	12.834	-1.046	-1.046	0.000	0.000	0.000	0.000
31	B	136	LEU	0	-0.046	-0.017	7.830	-1.131	-1.131	0.000	0.000	0.000	0.000

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