FMO DATABASE

FMODB ID: 49JMN

Calculation Name: 2WZR-4-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2WZR

Chain ID: 4

ChEMBL ID:

UniProt ID: Q6PMU1

Base Structure: X-ray

Registration Date: 2023-06-22

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	46
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-140059.070131
FMO2-HF: Nuclear repulsion	122115.166514
FMO2-HF: Total energy	-17943.903618
FMO2-MP2: Total energy	-17994.948747

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(4:15:SER)

Summations of interaction energy for fragment #1(4:15:SER)

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.
-1.07	1.133	-0.018	-1.189	-0.996	0.006

Interaction energy analysis for fragmet #1(4:15:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.033 / q_NPA : 0.012

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	4	17	ASN	0	-0.037	-0.019	3.870	-0.985	1.060	-0.016	-1.144	-0.885	0.006
4	4	18	THR	0	-0.010	-0.015	3.891	0.853	0.963	-0.001	-0.025	-0.084	0.000
5	4	19	GLY	0	0.034	0.015	4.201	-1.638	-1.590	-0.001	-0.020	-0.027	0.000
6	4	20	SER	0	-0.028	-0.017	6.583	0.551	0.551	0.000	0.000	0.000	0.000
7	4	21	ILE	0	-0.003	-0.003	8.813	0.033	0.033	0.000	0.000	0.000	0.000
8	4	22	ILE	0	-0.026	0.012	10.197	0.158	0.158	0.000	0.000	0.000	0.000
9	4	23	ASN	0	0.016	-0.011	10.469	0.074	0.074	0.000	0.000	0.000	0.000
10	4	24	ASN	0	-0.019	-0.019	9.479	-0.023	-0.023	0.000	0.000	0.000	0.000
11	4	25	TYR	0	0.002	0.009	11.509	0.150	0.150	0.000	0.000	0.000	0.000
12	4	26	TYR	0	0.009	0.006	13.977	0.137	0.137	0.000	0.000	0.000	0.000
13	4	27	MET	0	-0.002	-0.002	13.469	-0.048	-0.048	0.000	0.000	0.000	0.000
14	4	28	GLN	0	0.071	0.025	10.247	0.033	0.033	0.000	0.000	0.000	0.000
15	4	29	GLN	0	0.034	-0.011	12.898	-0.085	-0.085	0.000	0.000	0.000	0.000
16	4	30	TYR	0	-0.046	-0.011	15.549	0.044	0.044	0.000	0.000	0.000	0.000
17	4	31	GLN	0	-0.045	-0.001	10.602	-0.060	-0.060	0.000	0.000	0.000	0.000
18	4	32	ASN	0	-0.027	-0.019	8.775	-0.202	-0.202	0.000	0.000	0.000	0.000
19	4	33	SER	0	0.032	0.026	12.107	0.073	0.073	0.000	0.000	0.000	0.000
20	4	34	MET	0	-0.025	-0.009	12.203	-0.025	-0.025	0.000	0.000	0.000	0.000
21	4	35	ASP	-1	-0.887	-0.932	10.513	0.143	0.143	0.000	0.000	0.000	0.000
22	4	36	THR	0	-0.058	-0.029	13.662	0.022	0.022	0.000	0.000	0.000	0.000
23	4	37	GLN	0	-0.031	-0.026	14.790	0.097	0.097	0.000	0.000	0.000	0.000
24	4	38	LEU	0	0.007	0.005	18.163	-0.045	-0.045	0.000	0.000	0.000	0.000
25	4	39	GLY	0	-0.005	0.009	21.701	0.033	0.033	0.000	0.000	0.000	0.000
26	4	65	ASN	0	0.060	0.011	12.258	0.014	0.014	0.000	0.000	0.000	0.000
27	4	66	ASP	-1	-0.832	-0.919	11.616	0.682	0.682	0.000	0.000	0.000	0.000
28	4	67	TRP	0	0.007	-0.005	13.616	-0.003	-0.003	0.000	0.000	0.000	0.000
29	4	68	PHE	0	0.055	0.017	15.440	-0.045	-0.045	0.000	0.000	0.000	0.000
30	4	69	SER	0	0.007	0.023	13.644	-0.075	-0.075	0.000	0.000	0.000	0.000
31	4	70	LYS	1	0.857	0.928	15.745	-0.705	-0.705	0.000	0.000	0.000	0.000
32	4	71	LEU	0	-0.013	0.003	18.738	-0.039	-0.039	0.000	0.000	0.000	0.000
33	4	72	ALA	0	0.007	0.013	18.310	-0.039	-0.039	0.000	0.000	0.000	0.000
34	4	73	GLN	0	0.005	-0.009	17.045	-0.068	-0.068	0.000	0.000	0.000	0.000
35	4	74	SER	0	-0.112	-0.055	21.124	-0.032	-0.032	0.000	0.000	0.000	0.000
36	4	75	ALA	0	0.005	0.009	23.835	-0.034	-0.034	0.000	0.000	0.000	0.000
37	4	76	PHE	0	-0.021	-0.014	25.707	0.005	0.005	0.000	0.000	0.000	0.000
38	4	77	SER	0	-0.003	-0.007	27.298	-0.010	-0.010	0.000	0.000	0.000	0.000
39	4	78	GLY	0	0.000	0.016	29.609	-0.001	-0.001	0.000	0.000	0.000	0.000
40	4	79	LEU	0	-0.015	-0.011	33.189	-0.007	-0.007	0.000	0.000	0.000	0.000
41	4	80	VAL	0	-0.008	-0.007	36.225	0.003	0.003	0.000	0.000	0.000	0.000
42	4	81	GLY	0	0.015	0.000	38.619	-0.009	-0.009	0.000	0.000	0.000	0.000
43	4	82	ALA	0	-0.024	-0.003	41.280	0.006	0.006	0.000	0.000	0.000	0.000
44	4	83	LEU	0	0.024	0.013	39.628	-0.003	-0.003	0.000	0.000	0.000	0.000
45	4	84	LEU	0	-0.016	-0.014	43.044	-0.002	-0.002	0.000	0.000	0.000	0.000
46	4	85	ALA	0	0.001	0.011	43.776	0.002	0.002	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(4:15:SER)