FMO DATABASE

FMODB ID: ZYQLN

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:

Apendix: None

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	57
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-283115.605461
FMO2-HF: Nuclear repulsion	259090.241448
FMO2-HF: Total energy	-24025.364013
FMO2-MP2: Total energy	-24094.996865

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.
-23.986	-24.752	16.975	-7.686	-8.524	-0.055

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 : -0.028 / q_NPA : -0.040

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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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	0.049	0.007	3.666	-0.477	1.219	-0.008	-0.759	-0.929	0.000
4	C	4	ASP	-1	-0.790	-0.869	2.025	-14.563	-15.873	11.022	-4.606	-5.106	-0.072
5	C	5	LYS	1	0.762	0.866	2.151	-9.889	-11.041	5.961	-2.321	-2.489	0.017
6	C	6	VAL	0	-0.014	0.003	6.844	0.421	0.421	0.000	0.000	0.000	0.000
7	C	7	LYS	1	0.875	0.918	9.498	0.429	0.429	0.000	0.000	0.000	0.000
8	C	8	LEU	0	0.008	0.023	12.434	0.058	0.058	0.000	0.000	0.000	0.000
9	C	9	SER	0	-0.002	-0.032	12.992	-0.025	-0.025	0.000	0.000	0.000	0.000
10	C	10	ALA	0	0.075	0.019	14.576	0.028	0.028	0.000	0.000	0.000	0.000
11	C	11	LYS	1	0.816	0.894	17.231	0.247	0.247	0.000	0.000	0.000	0.000
12	C	12	GLU	-1	-0.824	-0.893	15.011	-0.453	-0.453	0.000	0.000	0.000	0.000
13	C	13	ILE	0	-0.040	-0.025	17.254	0.019	0.019	0.000	0.000	0.000	0.000
14	C	14	LEU	0	-0.002	0.008	20.667	0.018	0.018	0.000	0.000	0.000	0.000
15	C	15	GLU	-1	-0.825	-0.886	21.388	-0.196	-0.196	0.000	0.000	0.000	0.000
16	C	16	LYS	1	0.828	0.931	22.122	0.184	0.184	0.000	0.000	0.000	0.000
17	C	17	GLU	-1	-0.891	-0.931	24.038	-0.115	-0.115	0.000	0.000	0.000	0.000
18	C	18	PHE	0	-0.040	-0.036	25.195	-0.013	-0.013	0.000	0.000	0.000	0.000
19	C	19	LYS	1	0.941	0.973	29.509	0.118	0.118	0.000	0.000	0.000	0.000
20	C	20	THR	0	0.041	0.027	32.786	0.000	0.000	0.000	0.000	0.000	0.000
21	C	21	GLY	0	0.020	-0.005	35.792	-0.001	-0.001	0.000	0.000	0.000	0.000
22	C	22	VAL	0	-0.020	-0.011	38.956	0.001	0.001	0.000	0.000	0.000	0.000
23	C	23	ARG	1	0.937	0.966	40.806	0.050	0.050	0.000	0.000	0.000	0.000
24	C	24	GLY	0	0.024	0.011	36.673	-0.003	-0.003	0.000	0.000	0.000	0.000
25	C	25	TYR	0	-0.011	-0.003	31.131	0.006	0.006	0.000	0.000	0.000	0.000
26	C	26	LYS	1	0.795	0.876	35.165	0.050	0.050	0.000	0.000	0.000	0.000
27	C	27	GLN	0	0.066	0.029	33.626	0.002	0.002	0.000	0.000	0.000	0.000
28	C	28	GLU	-1	-0.767	-0.875	33.000	-0.061	-0.061	0.000	0.000	0.000	0.000
29	C	29	ASP	-1	-0.873	-0.919	33.638	-0.052	-0.052	0.000	0.000	0.000	0.000
30	C	30	VAL	0	-0.021	-0.010	28.847	-0.001	-0.001	0.000	0.000	0.000	0.000
31	C	31	ASP	-1	-0.872	-0.941	28.690	-0.097	-0.097	0.000	0.000	0.000	0.000
32	C	32	LYS	1	0.888	0.937	28.312	0.052	0.052	0.000	0.000	0.000	0.000
33	C	33	PHE	0	-0.012	-0.005	25.979	-0.001	-0.001	0.000	0.000	0.000	0.000
34	C	34	LEU	0	-0.004	-0.003	23.761	-0.007	-0.007	0.000	0.000	0.000	0.000
35	C	35	ASP	-1	-0.869	-0.935	23.588	-0.105	-0.105	0.000	0.000	0.000	0.000
36	C	36	MET	0	-0.101	-0.047	24.203	0.001	0.001	0.000	0.000	0.000	0.000
37	C	37	ILE	0	0.034	0.022	19.917	-0.005	-0.005	0.000	0.000	0.000	0.000
38	C	38	ILE	0	-0.033	-0.013	19.715	-0.021	-0.021	0.000	0.000	0.000	0.000
39	C	39	LYS	1	0.832	0.904	19.438	0.075	0.075	0.000	0.000	0.000	0.000
40	C	40	ASP	-1	-0.880	-0.930	19.434	-0.083	-0.083	0.000	0.000	0.000	0.000
41	C	41	TYR	0	-0.072	-0.047	13.919	-0.037	-0.037	0.000	0.000	0.000	0.000
42	C	42	GLU	-1	-0.877	-0.930	15.047	-0.122	-0.122	0.000	0.000	0.000	0.000
43	C	43	THR	0	-0.027	-0.016	16.273	0.013	0.013	0.000	0.000	0.000	0.000
44	C	44	PHE	0	0.006	-0.004	13.580	0.012	0.012	0.000	0.000	0.000	0.000
45	C	45	HIS	0	-0.049	-0.021	9.485	-0.011	-0.011	0.000	0.000	0.000	0.000
46	C	46	GLN	0	-0.023	-0.007	12.104	0.031	0.031	0.000	0.000	0.000	0.000
47	C	47	GLU	-1	-0.909	-0.943	14.639	0.010	0.010	0.000	0.000	0.000	0.000
48	C	48	ILE	0	-0.020	-0.027	8.274	0.008	0.008	0.000	0.000	0.000	0.000
49	C	49	GLU	-1	-0.950	-0.963	10.540	0.033	0.033	0.000	0.000	0.000	0.000
50	C	50	GLU	-1	-0.921	-0.969	11.688	0.096	0.096	0.000	0.000	0.000	0.000
51	C	51	LEU	0	0.029	0.018	12.507	0.032	0.032	0.000	0.000	0.000	0.000
52	C	52	GLN	0	-0.086	-0.045	6.945	0.119	0.119	0.000	0.000	0.000	0.000
53	C	53	GLN	0	-0.026	-0.020	11.188	0.038	0.038	0.000	0.000	0.000	0.000
54	C	54	GLU	-1	-0.952	-0.963	14.274	0.154	0.154	0.000	0.000	0.000	0.000
55	C	55	ASN	0	-0.068	-0.049	12.128	0.029	0.029	0.000	0.000	0.000	0.000
56	C	56	LEU	0	-0.066	-0.025	9.790	0.035	0.035	0.000	0.000	0.000	0.000
57	C	57	GLN	0	-0.131	-0.050	13.767	-0.017	-0.017	0.000	0.000	0.000	0.000

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