FMO DATABASE

FMODB ID: 3QK5L

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	OptH
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	-117340.663489
FMO2-HF: Nuclear repulsion	105412.285496
FMO2-HF: Total energy	-11928.377994
FMO2-MP2: Total energy	-11964.246873

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.
-198.952	-196.741	16.853	-8.961	-10.103	0.087

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 : -0.814 / q_NPA : -0.909

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

Sort

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	0.929	0.954	1.794	-90.058	-90.027	15.812	-8.084	-7.760	0.084
4	B	109	ALA	0	-0.020	-0.021	2.123	-14.555	-13.259	1.036	-0.591	-1.741	0.003
5	B	110	SER	0	0.020	0.013	3.204	-8.682	-7.946	0.006	-0.274	-0.468	0.000
6	B	111	LEU	0	0.012	0.004	5.611	-3.448	-3.448	0.000	0.000	0.000	0.000
7	B	112	ARG	1	0.932	0.983	5.062	-41.148	-41.148	0.000	0.000	0.000	0.000
8	B	113	ALA	0	-0.044	-0.017	7.972	-2.994	-2.994	0.000	0.000	0.000	0.000
9	B	114	LEU	0	-0.024	-0.009	9.756	-2.018	-2.018	0.000	0.000	0.000	0.000
10	B	115	GLY	0	-0.007	0.005	11.681	-1.345	-1.345	0.000	0.000	0.000	0.000
11	B	116	GLU	-1	-0.921	-0.953	11.116	20.306	20.306	0.000	0.000	0.000	0.000
12	B	117	PRO	0	0.010	0.004	10.854	2.126	2.126	0.000	0.000	0.000	0.000
13	B	118	ILE	0	0.017	-0.002	6.254	2.344	2.344	0.000	0.000	0.000	0.000
14	B	119	THR	0	-0.059	-0.032	7.140	7.637	7.637	0.000	0.000	0.000	0.000
15	B	120	LEU	0	0.024	0.055	9.618	-2.168	-2.168	0.000	0.000	0.000	0.000
16	B	121	PHE	0	0.020	-0.014	12.888	1.062	1.062	0.000	0.000	0.000	0.000
17	B	122	GLY	0	0.004	-0.002	14.882	-0.390	-0.390	0.000	0.000	0.000	0.000
18	B	123	GLU	-1	-0.752	-0.814	10.162	30.075	30.075	0.000	0.000	0.000	0.000
19	B	124	GLY	0	0.012	0.004	10.908	1.607	1.607	0.000	0.000	0.000	0.000
20	B	125	PRO	0	-0.077	-0.067	7.300	2.304	2.304	0.000	0.000	0.000	0.000
21	B	126	ALA	0	0.012	-0.006	8.175	2.658	2.658	0.000	0.000	0.000	0.000
22	B	127	GLU	-1	-0.793	-0.884	10.555	22.804	22.804	0.000	0.000	0.000	0.000
23	B	128	ARG	1	0.900	0.930	4.497	-45.629	-45.481	-0.001	-0.012	-0.134	0.000
24	B	129	ARG	1	0.923	0.945	5.715	-41.692	-41.692	0.000	0.000	0.000	0.000
25	B	130	GLU	-1	-0.863	-0.933	8.272	21.500	21.500	0.000	0.000	0.000	0.000
26	B	131	ARG	1	0.771	0.848	9.380	-30.772	-30.772	0.000	0.000	0.000	0.000
27	B	132	LEU	0	-0.002	-0.006	6.362	-0.429	-0.429	0.000	0.000	0.000	0.000
28	B	133	ARG	1	0.892	0.948	10.438	-23.489	-23.489	0.000	0.000	0.000	0.000
29	B	134	ASN	0	-0.044	-0.026	11.832	-2.296	-2.296	0.000	0.000	0.000	0.000
30	B	135	ILE	0	-0.022	0.016	12.417	-1.141	-1.141	0.000	0.000	0.000	0.000
31	B	136	LEU	0	-0.050	-0.014	8.564	-1.121	-1.121	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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