FMO DATABASE

FMODB ID: 7265K

Calculation Name: 1UKL-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1UKL

Chain ID: C

ChEMBL ID:

UniProt ID: P70168

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	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	61
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-294545.730639
FMO2-HF: Nuclear repulsion	269459.532228
FMO2-HF: Total energy	-25086.198411
FMO2-MP2: Total energy	-25158.484605

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:343:ARG)

Summations of interaction energy for fragment #1(C:343:ARG)

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.
54.054	55.828	-0.018	-0.811	-0.945	0

Interaction energy analysis for fragmet #1(C:343:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.979 / q_NPA : 0.971

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].
3	C	345	SER	0	-0.001	0.003	3.814	2.801	4.575	-0.018	-0.811	-0.945
4	C	346	ILE	0	-0.008	-0.022	5.471	0.800	0.800	0.000	0.000	0.000
5	C	347	ASN	0	-0.007	-0.027	8.656	2.119	2.119	0.000	0.000	0.000
6	C	348	ASP	-1	-0.778	-0.872	5.620	-31.305	-31.305	0.000	0.000	0.000
7	C	349	LYS	1	0.977	1.007	7.153	26.225	26.225	0.000	0.000	0.000
8	C	350	ILE	0	-0.018	-0.010	10.132	1.557	1.557	0.000	0.000	0.000
9	C	351	ILE	0	-0.016	-0.022	10.562	1.432	1.432	0.000	0.000	0.000
10	C	352	GLU	-1	-0.881	-0.923	10.241	-23.448	-23.448	0.000	0.000	0.000
11	C	353	LEU	0	-0.010	-0.013	12.243	1.181	1.181	0.000	0.000	0.000
12	C	354	LYS	1	0.825	0.901	15.144	16.833	16.833	0.000	0.000	0.000
13	C	355	ASP	-1	-0.881	-0.947	14.312	-16.922	-16.922	0.000	0.000	0.000
14	C	356	LEU	0	-0.040	-0.011	15.777	0.535	0.535	0.000	0.000	0.000
15	C	357	VAL	0	-0.069	-0.046	18.120	0.817	0.817	0.000	0.000	0.000
16	C	358	MET	0	-0.132	-0.063	20.472	0.862	0.862	0.000	0.000	0.000
17	C	359	GLY	0	0.043	0.013	21.080	0.588	0.588	0.000	0.000	0.000
18	C	360	THR	0	-0.003	0.003	17.773	-0.212	-0.212	0.000	0.000	0.000
19	C	361	ASP	-1	-0.907	-0.945	17.884	-14.252	-14.252	0.000	0.000	0.000
20	C	362	ALA	0	-0.001	0.042	18.857	0.430	0.430	0.000	0.000	0.000
21	C	363	LYS	1	0.945	0.940	18.654	13.731	13.731	0.000	0.000	0.000
22	C	364	MET	0	-0.005	0.035	21.211	0.441	0.441	0.000	0.000	0.000
23	C	365	HIS	0	0.021	0.000	19.504	-1.198	-1.198	0.000	0.000	0.000
24	C	366	LYS	1	1.078	1.031	16.157	14.544	14.544	0.000	0.000	0.000
25	C	367	SER	0	-0.033	-0.033	18.702	0.441	0.441	0.000	0.000	0.000
26	C	368	GLY	0	0.030	0.020	21.172	0.507	0.507	0.000	0.000	0.000
27	C	369	VAL	0	0.018	0.002	17.238	0.341	0.341	0.000	0.000	0.000
28	C	370	LEU	0	-0.013	-0.012	17.048	0.015	0.015	0.000	0.000	0.000
29	C	371	ARG	1	0.938	0.993	20.702	10.509	10.509	0.000	0.000	0.000
30	C	372	LYS	1	1.010	0.979	23.528	11.220	11.220	0.000	0.000	0.000
31	C	373	ALA	0	0.023	0.038	20.104	0.188	0.188	0.000	0.000	0.000
32	C	374	ILE	0	0.028	0.008	22.158	0.179	0.179	0.000	0.000	0.000
33	C	375	ASP	-1	-0.855	-0.929	24.587	-9.717	-9.717	0.000	0.000	0.000
34	C	376	TYR	0	0.022	0.006	22.390	0.519	0.519	0.000	0.000	0.000
35	C	377	ILE	0	0.036	0.030	21.208	0.176	0.176	0.000	0.000	0.000
36	C	378	LYS	1	0.883	0.934	25.551	9.916	9.916	0.000	0.000	0.000
37	C	379	TYR	0	-0.025	-0.015	28.663	0.361	0.361	0.000	0.000	0.000
38	C	380	LEU	0	0.031	0.005	24.789	0.280	0.280	0.000	0.000	0.000
39	C	381	GLN	0	-0.019	0.000	27.342	0.348	0.348	0.000	0.000	0.000
40	C	382	GLN	0	0.009	0.005	30.205	0.399	0.399	0.000	0.000	0.000
41	C	383	VAL	0	0.037	0.030	31.910	0.225	0.225	0.000	0.000	0.000
42	C	384	ASN	0	-0.015	-0.027	29.067	0.254	0.254	0.000	0.000	0.000
43	C	385	HIS	0	-0.020	0.005	32.925	0.171	0.171	0.000	0.000	0.000
44	C	386	LYS	1	0.897	0.941	35.433	7.912	7.912	0.000	0.000	0.000
45	C	387	LEU	0	0.082	0.044	33.877	0.153	0.153	0.000	0.000	0.000
46	C	388	ARG	1	0.926	0.958	31.249	9.403	9.403	0.000	0.000	0.000
47	C	389	GLN	0	-0.022	-0.011	37.610	0.104	0.104	0.000	0.000	0.000
48	C	390	GLU	-1	-0.881	-0.941	40.074	-7.519	-7.519	0.000	0.000	0.000
49	C	391	ASN	0	0.034	0.013	37.568	0.247	0.247	0.000	0.000	0.000
50	C	392	MET	0	-0.080	-0.040	41.514	0.069	0.069	0.000	0.000	0.000
51	C	393	VAL	0	0.049	0.009	43.635	0.170	0.170	0.000	0.000	0.000
52	C	394	LEU	0	-0.006	0.008	43.410	0.178	0.178	0.000	0.000	0.000
53	C	395	LYS	1	0.956	0.970	43.008	7.045	7.045	0.000	0.000	0.000
54	C	396	LEU	0	-0.036	-0.003	46.411	0.099	0.099	0.000	0.000	0.000
55	C	397	ALA	0	-0.023	-0.007	49.209	0.138	0.138	0.000	0.000	0.000
56	C	398	ASN	0	-0.070	-0.046	48.144	-0.022	-0.022	0.000	0.000	0.000
57	C	399	GLN	0	0.021	0.017	48.677	-0.074	-0.074	0.000	0.000	0.000
58	C	400	LYS	1	0.899	0.959	50.792	5.925	5.925	0.000	0.000	0.000
59	C	401	ASN	0	0.020	0.010	53.398	0.175	0.175	0.000	0.000	0.000
60	C	402	LYS	1	0.974	0.990	50.420	6.074	6.074	0.000	0.000	0.000
61	C	403	LEU	0	0.035	0.028	54.840	0.086	0.086	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:343:ARG)