FMO DATABASE

FMODB ID: MVNJZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-294934.43212
FMO2-HF: Nuclear repulsion	269848.803842
FMO2-HF: Total energy	-25085.628278
FMO2-MP2: Total energy	-25158.006578

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.
53.123	54.939	-0.016	-0.798	-1.002	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 : 0.969

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	0.002	0.017	3.814	3.852	5.588	-0.015	-0.791	-0.930
4	C	346	ILE	0	0.009	-0.012	5.426	0.738	0.738	0.000	0.000	0.000
5	C	347	ASN	0	-0.021	-0.039	8.621	1.927	1.927	0.000	0.000	0.000
6	C	348	ASP	-1	-0.801	-0.889	5.046	-32.966	-32.886	-0.001	-0.007	-0.072
7	C	349	LYS	1	0.985	1.006	7.410	25.754	25.754	0.000	0.000	0.000
8	C	350	ILE	0	-0.029	-0.012	10.099	1.581	1.581	0.000	0.000	0.000
9	C	351	ILE	0	-0.015	-0.033	10.705	1.610	1.610	0.000	0.000	0.000
10	C	352	GLU	-1	-0.876	-0.913	10.001	-23.811	-23.811	0.000	0.000	0.000
11	C	353	LEU	0	-0.026	-0.021	12.232	1.194	1.194	0.000	0.000	0.000
12	C	354	LYS	1	0.840	0.920	14.994	17.848	17.848	0.000	0.000	0.000
13	C	355	ASP	-1	-0.882	-0.951	13.605	-18.040	-18.040	0.000	0.000	0.000
14	C	356	LEU	0	-0.042	-0.011	16.175	0.537	0.537	0.000	0.000	0.000
15	C	357	VAL	0	-0.072	-0.041	18.112	0.832	0.832	0.000	0.000	0.000
16	C	358	MET	0	-0.128	-0.057	20.508	0.876	0.876	0.000	0.000	0.000
17	C	359	GLY	0	0.057	0.018	21.053	0.616	0.616	0.000	0.000	0.000
18	C	360	THR	0	0.015	0.001	17.790	-0.408	-0.408	0.000	0.000	0.000
19	C	361	ASP	-1	-0.868	-0.921	17.895	-13.740	-13.740	0.000	0.000	0.000
20	C	362	ALA	0	0.005	0.043	18.842	0.389	0.389	0.000	0.000	0.000
21	C	363	LYS	1	0.924	0.929	18.249	13.929	13.929	0.000	0.000	0.000
22	C	364	MET	0	-0.019	0.026	21.192	0.480	0.480	0.000	0.000	0.000
23	C	365	HIS	0	0.006	-0.007	19.513	-1.140	-1.140	0.000	0.000	0.000
24	C	366	LYS	1	1.086	1.042	16.053	14.646	14.646	0.000	0.000	0.000
25	C	367	SER	0	-0.057	-0.047	18.702	0.545	0.545	0.000	0.000	0.000
26	C	368	GLY	0	0.028	0.016	21.131	0.505	0.505	0.000	0.000	0.000
27	C	369	VAL	0	0.009	-0.005	17.114	0.304	0.304	0.000	0.000	0.000
28	C	370	LEU	0	-0.006	-0.016	16.845	-0.010	-0.010	0.000	0.000	0.000
29	C	371	ARG	1	0.963	1.006	20.702	10.721	10.721	0.000	0.000	0.000
30	C	372	LYS	1	1.018	0.982	23.301	11.321	11.321	0.000	0.000	0.000
31	C	373	ALA	0	0.023	0.037	20.066	0.182	0.182	0.000	0.000	0.000
32	C	374	ILE	0	0.008	0.001	22.063	0.170	0.170	0.000	0.000	0.000
33	C	375	ASP	-1	-0.928	-0.974	24.459	-9.852	-9.852	0.000	0.000	0.000
34	C	376	TYR	0	-0.002	-0.004	22.497	0.241	0.241	0.000	0.000	0.000
35	C	377	ILE	0	0.047	0.033	21.108	0.186	0.186	0.000	0.000	0.000
36	C	378	LYS	1	0.949	0.972	25.425	9.844	9.844	0.000	0.000	0.000
37	C	379	TYR	0	-0.022	-0.010	28.665	0.226	0.226	0.000	0.000	0.000
38	C	380	LEU	0	0.015	-0.004	24.677	0.277	0.277	0.000	0.000	0.000
39	C	381	GLN	0	-0.041	-0.014	27.259	0.395	0.395	0.000	0.000	0.000
40	C	382	GLN	0	0.009	0.000	30.086	0.370	0.370	0.000	0.000	0.000
41	C	383	VAL	0	0.039	0.035	31.753	0.255	0.255	0.000	0.000	0.000
42	C	384	ASN	0	0.032	0.004	28.519	0.305	0.305	0.000	0.000	0.000
43	C	385	HIS	0	-0.077	-0.022	32.810	0.147	0.147	0.000	0.000	0.000
44	C	386	LYS	1	0.980	0.974	35.318	7.904	7.904	0.000	0.000	0.000
45	C	387	LEU	0	0.075	0.040	34.294	0.165	0.165	0.000	0.000	0.000
46	C	388	ARG	1	0.928	0.961	31.468	9.407	9.407	0.000	0.000	0.000
47	C	389	GLN	0	-0.032	-0.015	37.502	0.140	0.140	0.000	0.000	0.000
48	C	390	GLU	-1	-0.900	-0.947	40.207	-7.533	-7.533	0.000	0.000	0.000
49	C	391	ASN	0	0.032	0.013	37.532	0.232	0.232	0.000	0.000	0.000
50	C	392	MET	0	-0.069	-0.035	41.409	0.067	0.067	0.000	0.000	0.000
51	C	393	VAL	0	0.052	0.009	43.520	0.174	0.174	0.000	0.000	0.000
52	C	394	LEU	0	-0.010	0.006	43.369	0.184	0.184	0.000	0.000	0.000
53	C	395	LYS	1	0.956	0.972	43.002	7.031	7.031	0.000	0.000	0.000
54	C	396	LEU	0	-0.045	-0.010	46.207	0.096	0.096	0.000	0.000	0.000
55	C	397	ALA	0	-0.021	-0.006	49.085	0.140	0.140	0.000	0.000	0.000
56	C	398	ASN	0	-0.076	-0.049	48.099	0.022	0.022	0.000	0.000	0.000
57	C	399	GLN	0	0.037	0.025	47.868	-0.071	-0.071	0.000	0.000	0.000
58	C	400	LYS	1	0.884	0.951	50.609	5.999	5.999	0.000	0.000	0.000
59	C	401	ASN	0	0.024	0.011	52.813	0.183	0.183	0.000	0.000	0.000
60	C	402	LYS	1	0.979	0.990	50.595	6.068	6.068	0.000	0.000	0.000
61	C	403	LEU	0	0.026	0.028	54.656	0.079	0.079	0.000	0.000	0.000

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