FMO DATABASE

FMODB ID: KGJ33

Calculation Name: 4MBQ-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4MBQ

Chain ID: B

ChEMBL ID:

UniProt ID: Q9HZA6

Base Structure: X-ray

Registration Date: 2023-09-23

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	50
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-234654.901236
FMO2-HF: Nuclear repulsion	215495.576498
FMO2-HF: Total energy	-19159.324737
FMO2-MP2: Total energy	-19214.99914

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:869:GLY)

Summations of interaction energy for fragment #1(B:869:GLY)

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.
-24.104	-22.01	11.679	-7.759	-6.016	-0.059

Interaction energy analysis for fragmet #1(B:869:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.016 / q_NPA : -0.017

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	871	ASP	-1	-0.932	-0.958	3.125	-2.266	0.454	0.103	-1.473	-1.350	0.011
4	B	872	GLU	-1	-0.850	-0.929	1.858	-19.278	-20.220	11.579	-6.218	-4.420	-0.070
5	B	873	ALA	0	0.037	0.024	4.306	0.672	0.853	-0.001	-0.042	-0.139	0.000
6	B	874	ALA	0	-0.022	-0.017	6.341	0.471	0.471	0.000	0.000	0.000	0.000
7	B	875	THR	0	-0.008	-0.002	7.435	0.110	0.110	0.000	0.000	0.000	0.000
8	B	876	LYS	1	0.792	0.866	7.016	2.122	2.122	0.000	0.000	0.000	0.000
9	B	877	LEU	0	-0.006	0.003	10.208	0.134	0.134	0.000	0.000	0.000	0.000
10	B	878	ASP	-1	-0.861	-0.925	12.178	-0.032	-0.032	0.000	0.000	0.000	0.000
11	B	879	LEU	0	-0.041	-0.016	11.577	0.042	0.042	0.000	0.000	0.000	0.000
12	B	880	ALA	0	0.021	0.012	14.234	0.043	0.043	0.000	0.000	0.000	0.000
13	B	881	ARG	1	0.776	0.856	14.642	0.196	0.196	0.000	0.000	0.000	0.000
14	B	882	ALA	0	0.020	0.017	17.620	0.029	0.029	0.000	0.000	0.000	0.000
15	B	883	TYR	0	-0.033	-0.016	17.568	0.010	0.010	0.000	0.000	0.000	0.000
16	B	884	ILE	0	-0.017	-0.004	19.561	0.021	0.021	0.000	0.000	0.000	0.000
17	B	885	ASP	-1	-0.949	-0.962	22.231	-0.103	-0.103	0.000	0.000	0.000	0.000
18	B	886	MET	0	-0.139	-0.058	20.993	0.021	0.021	0.000	0.000	0.000	0.000
19	B	887	GLY	0	-0.047	-0.018	25.107	0.009	0.009	0.000	0.000	0.000	0.000
20	B	888	ASP	-1	-0.930	-0.965	22.945	-0.233	-0.233	0.000	0.000	0.000	0.000
21	B	889	SER	0	0.022	-0.026	22.232	-0.018	-0.018	0.000	0.000	0.000	0.000
22	B	890	GLU	-1	-0.857	-0.904	21.530	-0.234	-0.234	0.000	0.000	0.000	0.000
23	B	891	GLY	0	0.052	0.025	19.877	-0.027	-0.027	0.000	0.000	0.000	0.000
24	B	892	ALA	0	-0.010	-0.012	17.741	-0.051	-0.051	0.000	0.000	0.000	0.000
25	B	893	ARG	1	0.813	0.883	16.695	0.171	0.171	0.000	0.000	0.000	0.000
26	B	894	ASP	-1	-0.898	-0.934	16.489	-0.416	-0.416	0.000	0.000	0.000	0.000
27	B	895	ILE	0	-0.023	-0.006	12.250	-0.084	-0.084	0.000	0.000	0.000	0.000
28	B	896	LEU	0	-0.030	-0.028	11.939	-0.144	-0.144	0.000	0.000	0.000	0.000
29	B	897	ASP	-1	-0.952	-0.970	12.681	-0.580	-0.580	0.000	0.000	0.000	0.000
30	B	898	GLU	-1	-0.866	-0.918	9.085	-1.167	-1.167	0.000	0.000	0.000	0.000
31	B	899	VAL	0	-0.018	-0.013	8.126	-0.263	-0.263	0.000	0.000	0.000	0.000
32	B	900	LEU	0	-0.071	-0.029	8.630	-0.065	-0.065	0.000	0.000	0.000	0.000
33	B	901	ALA	0	-0.038	-0.009	9.273	0.105	0.105	0.000	0.000	0.000	0.000
34	B	902	GLU	-1	-0.886	-0.917	4.107	-2.707	-2.641	-0.001	-0.011	-0.054	0.000
35	B	903	GLY	0	-0.027	-0.012	4.461	-0.635	-0.566	-0.001	-0.015	-0.053	0.000
36	B	904	ASN	0	-0.029	-0.022	6.594	0.231	0.231	0.000	0.000	0.000	0.000
37	B	905	ASP	-1	-0.858	-0.942	8.042	-0.101	-0.101	0.000	0.000	0.000	0.000
38	B	906	SER	0	-0.054	-0.036	11.502	0.001	0.001	0.000	0.000	0.000	0.000
39	B	907	GLN	0	-0.002	-0.013	6.676	-0.324	-0.324	0.000	0.000	0.000	0.000
40	B	908	GLN	0	0.040	0.031	10.070	0.102	0.102	0.000	0.000	0.000	0.000
41	B	909	ALA	0	-0.059	-0.034	12.102	0.025	0.025	0.000	0.000	0.000	0.000
42	B	910	GLU	-1	-0.798	-0.888	13.664	-0.148	-0.148	0.000	0.000	0.000	0.000
43	B	911	ALA	0	0.026	0.010	12.635	0.012	0.012	0.000	0.000	0.000	0.000
44	B	912	ARG	1	0.892	0.935	14.197	0.295	0.295	0.000	0.000	0.000	0.000
45	B	913	GLU	-1	-0.824	-0.891	17.539	-0.117	-0.117	0.000	0.000	0.000	0.000
46	B	914	LEU	0	0.001	-0.003	15.841	0.015	0.015	0.000	0.000	0.000	0.000
47	B	915	LEU	0	-0.029	-0.018	16.473	0.017	0.017	0.000	0.000	0.000	0.000
48	B	916	GLU	-1	-0.996	-0.996	20.074	-0.137	-0.137	0.000	0.000	0.000	0.000
49	B	917	ARG	1	0.764	0.885	21.417	0.153	0.153	0.000	0.000	0.000	0.000
50	B	918	LEU	0	-0.099	-0.040	20.576	0.019	0.019	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:869:GLY)