FMO DATABASE

FMODB ID: LJQ29

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

Total energy (hartree)

FMO2-HF: Electronic energy	-117208.04158
FMO2-HF: Nuclear repulsion	105279.56775
FMO2-HF: Total energy	-11928.47383
FMO2-MP2: Total energy	-11964.319787

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.
-199.533	-195.52	15.451	-9.145	-10.317	0.092

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 : -0.773 / q_NPA : -0.882

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	0.951	0.966	1.824	-94.236	-92.495	14.665	-8.267	-8.139	0.088
4	B	109	ALA	0	-0.021	-0.019	2.186	-14.508	-13.150	0.782	-0.544	-1.595	0.004
5	B	110	SER	0	0.017	0.008	3.343	-8.790	-8.015	0.005	-0.322	-0.457	0.000
6	B	111	LEU	0	0.012	0.007	5.711	-3.231	-3.231	0.000	0.000	0.000	0.000
7	B	112	ARG	1	0.941	0.981	5.434	-39.615	-39.615	0.000	0.000	0.000	0.000
8	B	113	ALA	0	-0.049	-0.017	8.033	-2.923	-2.923	0.000	0.000	0.000	0.000
9	B	114	LEU	0	-0.020	-0.007	9.814	-1.974	-1.974	0.000	0.000	0.000	0.000
10	B	115	GLY	0	-0.016	-0.002	11.752	-1.333	-1.333	0.000	0.000	0.000	0.000
11	B	116	GLU	-1	-0.912	-0.950	11.235	20.344	20.344	0.000	0.000	0.000	0.000
12	B	117	PRO	0	0.007	0.005	10.932	2.074	2.074	0.000	0.000	0.000	0.000
13	B	118	ILE	0	0.004	-0.003	6.226	2.171	2.171	0.000	0.000	0.000	0.000
14	B	119	THR	0	-0.065	-0.045	7.137	7.443	7.443	0.000	0.000	0.000	0.000
15	B	120	LEU	0	0.026	0.043	9.609	-2.240	-2.240	0.000	0.000	0.000	0.000
16	B	121	PHE	0	0.018	-0.016	12.875	1.073	1.073	0.000	0.000	0.000	0.000
17	B	122	GLY	0	0.009	0.001	14.873	-0.403	-0.403	0.000	0.000	0.000	0.000
18	B	123	GLU	-1	-0.762	-0.822	9.905	30.632	30.632	0.000	0.000	0.000	0.000
19	B	124	GLY	0	0.038	0.011	10.896	1.716	1.716	0.000	0.000	0.000	0.000
20	B	125	PRO	0	-0.081	-0.071	7.114	2.165	2.165	0.000	0.000	0.000	0.000
21	B	126	ALA	0	0.004	-0.002	8.087	2.538	2.538	0.000	0.000	0.000	0.000
22	B	127	GLU	-1	-0.799	-0.886	10.447	22.804	22.804	0.000	0.000	0.000	0.000
23	B	128	ARG	1	0.884	0.944	4.500	-43.404	-43.265	-0.001	-0.012	-0.126	0.000
24	B	129	ARG	1	0.924	0.946	5.490	-41.920	-41.920	0.000	0.000	0.000	0.000
25	B	130	GLU	-1	-0.793	-0.884	8.169	20.295	20.295	0.000	0.000	0.000	0.000
26	B	131	ARG	1	0.786	0.855	9.382	-30.488	-30.488	0.000	0.000	0.000	0.000
27	B	132	LEU	0	-0.004	-0.005	5.908	-0.548	-0.548	0.000	0.000	0.000	0.000
28	B	133	ARG	1	0.836	0.906	10.299	-22.596	-22.596	0.000	0.000	0.000	0.000
29	B	134	ASN	0	-0.073	-0.046	11.295	-2.361	-2.361	0.000	0.000	0.000	0.000
30	B	135	ILE	0	-0.016	0.018	12.459	-1.107	-1.107	0.000	0.000	0.000	0.000
31	B	136	LEU	0	-0.041	-0.008	7.857	-1.111	-1.111	0.000	0.000	0.000	0.000

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