FMO DATABASE

FMODB ID: 221RR

Calculation Name: 4UG3-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4UG3

Chain ID: C

ChEMBL ID:

UniProt ID: P0CI74

Base Structure: X-ray

Registration Date: 2023-06-20

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	57
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-282047.726332
FMO2-HF: Nuclear repulsion	258023.278757
FMO2-HF: Total energy	-24024.447575
FMO2-MP2: Total energy	-24094.067168

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(C:1:MET)

Summations of interaction energy for fragment #1(C:1:MET)

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.
-21.682	-13.43	1.295	-4.434	-5.113	-0.015

Interaction energy analysis for fragmet #1(C:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.005 / q_NPA : -0.011

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	C	3	ALA	0	0.023	-0.004	3.346	-1.010	0.726	0.012	-0.730	-1.018	0.001
4	C	4	ASP	-1	-0.894	-0.927	2.923	-13.156	-8.178	0.410	-2.688	-2.700	-0.026
5	C	5	LYS	1	0.849	0.911	2.403	-8.818	-7.280	0.873	-1.016	-1.395	0.010
6	C	6	VAL	0	-0.059	0.001	6.935	0.287	0.287	0.000	0.000	0.000	0.000
7	C	7	LYS	1	0.932	0.951	8.993	0.050	0.050	0.000	0.000	0.000	0.000
8	C	8	LEU	0	0.023	0.024	12.049	-0.015	-0.015	0.000	0.000	0.000	0.000
9	C	9	SER	0	0.018	0.003	12.361	-0.003	-0.003	0.000	0.000	0.000	0.000
10	C	10	ALA	0	0.077	0.017	14.016	0.013	0.013	0.000	0.000	0.000	0.000
11	C	11	LYS	1	0.915	0.971	16.753	0.088	0.088	0.000	0.000	0.000	0.000
12	C	12	GLU	-1	-0.821	-0.920	14.557	-0.244	-0.244	0.000	0.000	0.000	0.000
13	C	13	ILE	0	-0.051	-0.023	17.169	0.006	0.006	0.000	0.000	0.000	0.000
14	C	14	LEU	0	-0.020	-0.008	20.257	0.008	0.008	0.000	0.000	0.000	0.000
15	C	15	GLU	-1	-0.935	-0.975	20.678	-0.092	-0.092	0.000	0.000	0.000	0.000
16	C	16	LYS	1	0.866	0.966	21.864	0.093	0.093	0.000	0.000	0.000	0.000
17	C	17	GLU	-1	-0.892	-0.940	23.651	-0.051	-0.051	0.000	0.000	0.000	0.000
18	C	18	PHE	0	-0.068	-0.039	24.930	-0.008	-0.008	0.000	0.000	0.000	0.000
19	C	19	LYS	1	0.947	0.967	29.118	0.062	0.062	0.000	0.000	0.000	0.000
20	C	20	THR	0	0.071	0.034	32.416	0.002	0.002	0.000	0.000	0.000	0.000
21	C	21	GLY	0	-0.028	-0.012	35.371	-0.002	-0.002	0.000	0.000	0.000	0.000
22	C	22	VAL	0	0.002	-0.005	38.264	0.001	0.001	0.000	0.000	0.000	0.000
23	C	23	ARG	1	0.942	0.962	40.507	0.008	0.008	0.000	0.000	0.000	0.000
24	C	24	GLY	0	0.018	0.013	36.182	-0.002	-0.002	0.000	0.000	0.000	0.000
25	C	25	TYR	0	-0.021	-0.006	30.299	0.004	0.004	0.000	0.000	0.000	0.000
26	C	26	LYS	1	0.954	0.976	34.870	-0.005	-0.005	0.000	0.000	0.000	0.000
27	C	27	GLN	0	0.040	0.011	33.394	0.000	0.000	0.000	0.000	0.000	0.000
28	C	28	GLU	-1	-0.872	-0.930	32.674	-0.005	-0.005	0.000	0.000	0.000	0.000
29	C	29	ASP	-1	-0.954	-0.979	33.097	0.009	0.009	0.000	0.000	0.000	0.000
30	C	30	VAL	0	-0.039	-0.030	28.268	0.003	0.003	0.000	0.000	0.000	0.000
31	C	31	ASP	-1	-0.880	-0.936	28.324	-0.016	-0.016	0.000	0.000	0.000	0.000
32	C	32	LYS	1	0.978	0.984	28.118	-0.011	-0.011	0.000	0.000	0.000	0.000
33	C	33	PHE	0	-0.023	-0.010	25.780	0.005	0.005	0.000	0.000	0.000	0.000
34	C	34	LEU	0	-0.004	-0.003	23.173	0.003	0.003	0.000	0.000	0.000	0.000
35	C	35	ASP	-1	-0.867	-0.929	23.579	-0.002	-0.002	0.000	0.000	0.000	0.000
36	C	36	MET	0	-0.112	-0.057	24.237	0.003	0.003	0.000	0.000	0.000	0.000
37	C	37	ILE	0	0.028	0.021	19.888	0.006	0.006	0.000	0.000	0.000	0.000
38	C	38	ILE	0	-0.025	-0.016	19.793	0.000	0.000	0.000	0.000	0.000	0.000
39	C	39	LYS	1	0.969	0.989	19.567	-0.043	-0.043	0.000	0.000	0.000	0.000
40	C	40	ASP	-1	-0.893	-0.955	19.496	0.075	0.075	0.000	0.000	0.000	0.000
41	C	41	TYR	0	-0.075	-0.043	14.254	-0.001	-0.001	0.000	0.000	0.000	0.000
42	C	42	GLU	-1	-0.956	-0.982	15.297	0.016	0.016	0.000	0.000	0.000	0.000
43	C	43	THR	0	-0.052	-0.022	17.178	0.011	0.011	0.000	0.000	0.000	0.000
44	C	44	PHE	0	-0.023	-0.022	13.469	0.022	0.022	0.000	0.000	0.000	0.000
45	C	45	HIS	0	-0.022	-0.011	9.746	0.035	0.035	0.000	0.000	0.000	0.000
46	C	46	GLN	0	0.017	0.022	12.714	0.033	0.033	0.000	0.000	0.000	0.000
47	C	47	GLU	-1	-0.917	-0.947	14.550	0.235	0.235	0.000	0.000	0.000	0.000
48	C	48	ILE	0	-0.059	-0.038	8.222	0.037	0.037	0.000	0.000	0.000	0.000
49	C	49	GLU	-1	-0.985	-0.991	10.785	0.210	0.210	0.000	0.000	0.000	0.000
50	C	50	GLU	-1	-0.940	-0.982	11.791	0.220	0.220	0.000	0.000	0.000	0.000
51	C	51	LEU	0	0.053	0.024	12.050	0.022	0.022	0.000	0.000	0.000	0.000
52	C	52	GLN	0	-0.077	-0.036	6.056	0.047	0.047	0.000	0.000	0.000	0.000
53	C	53	GLN	0	-0.012	-0.024	10.843	0.012	0.012	0.000	0.000	0.000	0.000
54	C	54	GLU	-1	-0.960	-0.953	13.669	0.235	0.235	0.000	0.000	0.000	0.000
55	C	55	ASN	0	-0.086	-0.058	12.022	-0.021	-0.021	0.000	0.000	0.000	0.000
56	C	56	LEU	0	-0.092	-0.033	10.137	-0.006	-0.006	0.000	0.000	0.000	0.000
57	C	57	GLN	0	-0.072	-0.015	13.962	-0.032	-0.032	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(C:1:MET)