FMO DATABASE

FMODB ID: R5148

Calculation Name: 4UG3-C-Xray322

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: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	59
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-285266.000385
FMO2-HF: Nuclear repulsion	261070.622141
FMO2-HF: Total energy	-24195.378244
FMO2-MP2: Total energy	-24265.537075

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:0:ACE )

Summations of interaction energy for fragment #1(C:0:ACE )

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.
-3.859	-2.439	0.496	-0.885	-1.031	0.001

Interaction energy analysis for fragmet #1(C:0:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.023 / q_NPA : -0.020

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	C	2	LEU	0	0.064	0.039	3.844	1.140	1.950	-0.006	-0.369	-0.435	0.000
4	C	3	ALA	0	0.027	-0.002	7.296	0.307	0.307	0.000	0.000	0.000	0.000
5	C	4	ASP	-1	-0.898	-0.928	3.777	-1.263	-0.898	0.006	-0.191	-0.180	-0.001
6	C	5	LYS	1	0.838	0.907	2.834	-2.783	-2.538	0.496	-0.325	-0.416	0.002
7	C	6	VAL	0	-0.057	0.002	8.326	0.065	0.065	0.000	0.000	0.000	0.000
8	C	7	LYS	1	0.933	0.951	11.498	-0.111	-0.111	0.000	0.000	0.000	0.000
9	C	8	LEU	0	0.022	0.023	14.334	0.000	0.000	0.000	0.000	0.000	0.000
10	C	9	SER	0	0.019	0.003	16.031	-0.029	-0.029	0.000	0.000	0.000	0.000
11	C	10	ALA	0	0.078	0.017	18.174	0.020	0.020	0.000	0.000	0.000	0.000
12	C	11	LYS	1	0.915	0.970	21.270	0.119	0.119	0.000	0.000	0.000	0.000
13	C	12	GLU	-1	-0.820	-0.919	18.186	-0.093	-0.093	0.000	0.000	0.000	0.000
14	C	13	ILE	0	-0.054	-0.024	20.546	0.015	0.015	0.000	0.000	0.000	0.000
15	C	14	LEU	0	-0.019	-0.007	23.948	0.008	0.008	0.000	0.000	0.000	0.000
16	C	15	GLU	-1	-0.933	-0.975	24.865	-0.075	-0.075	0.000	0.000	0.000	0.000
17	C	16	LYS	1	0.866	0.965	24.805	0.024	0.024	0.000	0.000	0.000	0.000
18	C	17	GLU	-1	-0.891	-0.940	27.047	-0.029	-0.029	0.000	0.000	0.000	0.000
19	C	18	PHE	0	-0.069	-0.040	27.456	0.006	0.006	0.000	0.000	0.000	0.000
20	C	19	LYS	1	0.947	0.967	31.815	-0.006	-0.006	0.000	0.000	0.000	0.000
21	C	20	THR	0	0.076	0.036	34.894	0.000	0.000	0.000	0.000	0.000	0.000
22	C	21	GLY	0	-0.030	-0.014	37.846	0.001	0.001	0.000	0.000	0.000	0.000
23	C	22	VAL	0	0.000	-0.005	40.425	-0.001	-0.001	0.000	0.000	0.000	0.000
24	C	23	ARG	1	0.942	0.963	42.531	-0.002	-0.002	0.000	0.000	0.000	0.000
25	C	24	GLY	0	0.020	0.013	38.388	0.002	0.002	0.000	0.000	0.000	0.000
26	C	25	TYR	0	-0.022	-0.007	32.097	0.000	0.000	0.000	0.000	0.000	0.000
27	C	26	LYS	1	0.954	0.976	37.162	0.010	0.010	0.000	0.000	0.000	0.000
28	C	27	GLN	0	0.040	0.011	36.401	0.002	0.002	0.000	0.000	0.000	0.000
29	C	28	GLU	-1	-0.871	-0.929	35.895	-0.017	-0.017	0.000	0.000	0.000	0.000
30	C	29	ASP	-1	-0.953	-0.978	36.114	-0.015	-0.015	0.000	0.000	0.000	0.000
31	C	30	VAL	0	-0.041	-0.031	31.088	-0.001	-0.001	0.000	0.000	0.000	0.000
32	C	31	ASP	-1	-0.876	-0.935	31.487	-0.029	-0.029	0.000	0.000	0.000	0.000
33	C	32	LYS	1	0.975	0.983	31.721	0.023	0.023	0.000	0.000	0.000	0.000
34	C	33	PHE	0	-0.022	-0.010	27.842	-0.004	-0.004	0.000	0.000	0.000	0.000
35	C	34	LEU	0	-0.004	-0.003	26.365	-0.002	-0.002	0.000	0.000	0.000	0.000
36	C	35	ASP	-1	-0.867	-0.929	27.171	-0.058	-0.058	0.000	0.000	0.000	0.000
37	C	36	MET	0	-0.111	-0.057	28.038	-0.005	-0.005	0.000	0.000	0.000	0.000
38	C	37	ILE	0	0.023	0.020	22.787	-0.005	-0.005	0.000	0.000	0.000	0.000
39	C	38	ILE	0	-0.021	-0.014	23.382	-0.012	-0.012	0.000	0.000	0.000	0.000
40	C	39	LYS	1	0.969	0.990	23.609	0.063	0.063	0.000	0.000	0.000	0.000
41	C	40	ASP	-1	-0.890	-0.954	22.425	-0.076	-0.076	0.000	0.000	0.000	0.000
42	C	41	TYR	0	-0.078	-0.044	17.738	-0.014	-0.014	0.000	0.000	0.000	0.000
43	C	42	GLU	-1	-0.955	-0.982	19.197	-0.142	-0.142	0.000	0.000	0.000	0.000
44	C	43	THR	0	-0.054	-0.023	21.251	-0.011	-0.011	0.000	0.000	0.000	0.000
45	C	44	PHE	0	-0.023	-0.022	16.786	-0.006	-0.006	0.000	0.000	0.000	0.000
46	C	45	HIS	0	-0.023	-0.011	14.085	-0.058	-0.058	0.000	0.000	0.000	0.000
47	C	46	GLN	0	0.016	0.022	16.869	-0.049	-0.049	0.000	0.000	0.000	0.000
48	C	47	GLU	-1	-0.916	-0.947	17.765	-0.150	-0.150	0.000	0.000	0.000	0.000
49	C	48	ILE	0	-0.060	-0.038	12.125	-0.030	-0.030	0.000	0.000	0.000	0.000
50	C	49	GLU	-1	-0.984	-0.991	14.931	-0.351	-0.351	0.000	0.000	0.000	0.000
51	C	50	GLU	-1	-0.943	-0.982	16.254	-0.187	-0.187	0.000	0.000	0.000	0.000
52	C	51	LEU	0	0.055	0.024	15.124	0.003	0.003	0.000	0.000	0.000	0.000
53	C	52	GLN	0	-0.077	-0.036	10.318	0.009	0.009	0.000	0.000	0.000	0.000
54	C	53	GLN	0	-0.010	-0.023	14.605	-0.003	-0.003	0.000	0.000	0.000	0.000
55	C	54	GLU	-1	-0.963	-0.955	17.875	-0.143	-0.143	0.000	0.000	0.000	0.000
56	C	55	ASN	0	-0.086	-0.058	14.720	0.047	0.047	0.000	0.000	0.000	0.000
57	C	56	LEU	0	-0.091	-0.037	14.037	0.002	0.002	0.000	0.000	0.000	0.000
58	C	57	GLN	0	-0.056	-0.015	17.274	0.027	0.027	0.000	0.000	0.000	0.000
59	C	58	NME	0	-0.020	0.002	21.057	0.008	0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:0:ACE )