FMO DATABASE

FMODB ID: 2JN8R

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

Total energy (hartree)

FMO2-HF: Electronic energy	-294899.164996
FMO2-HF: Nuclear repulsion	269812.275752
FMO2-HF: Total energy	-25086.889244
FMO2-MP2: Total energy	-25159.112201

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.
58.215	59.648	-0.009	-0.641	-0.782	0.001

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 : 0.996 / q_NPA : 0.979

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	345	SER	0	0.015	-0.009	3.870	3.196	4.629	-0.009	-0.641	-0.782	0.001
4	C	346	ILE	0	0.000	-0.007	5.590	0.943	0.943	0.000	0.000	0.000	0.000
5	C	347	ASN	0	0.001	-0.012	9.332	1.930	1.930	0.000	0.000	0.000	0.000
6	C	348	ASP	-1	-0.818	-0.887	6.028	-30.726	-30.726	0.000	0.000	0.000	0.000
7	C	349	LYS	1	0.951	0.978	6.636	27.292	27.292	0.000	0.000	0.000	0.000
8	C	350	ILE	0	-0.047	-0.022	10.266	1.625	1.625	0.000	0.000	0.000	0.000
9	C	351	ILE	0	-0.023	-0.024	10.536	1.417	1.417	0.000	0.000	0.000	0.000
10	C	352	GLU	-1	-0.890	-0.941	10.255	-23.161	-23.161	0.000	0.000	0.000	0.000
11	C	353	LEU	0	0.003	-0.003	12.348	1.198	1.198	0.000	0.000	0.000	0.000
12	C	354	LYS	1	0.854	0.911	15.394	16.668	16.668	0.000	0.000	0.000	0.000
13	C	355	ASP	-1	-0.822	-0.908	15.097	-16.354	-16.354	0.000	0.000	0.000	0.000
14	C	356	LEU	0	-0.016	0.008	15.690	0.680	0.680	0.000	0.000	0.000	0.000
15	C	357	VAL	0	-0.039	-0.014	18.395	0.798	0.798	0.000	0.000	0.000	0.000
16	C	358	MET	0	-0.125	-0.068	20.187	1.016	1.016	0.000	0.000	0.000	0.000
17	C	359	GLY	0	0.078	0.043	20.493	0.588	0.588	0.000	0.000	0.000	0.000
18	C	360	THR	0	0.005	-0.007	17.231	0.052	0.052	0.000	0.000	0.000	0.000
19	C	361	ASP	-1	-0.849	-0.913	17.591	-14.247	-14.247	0.000	0.000	0.000	0.000
20	C	362	ALA	0	0.018	0.022	18.734	0.364	0.364	0.000	0.000	0.000	0.000
21	C	363	LYS	1	0.770	0.879	18.448	14.264	14.264	0.000	0.000	0.000	0.000
22	C	364	MET	0	0.024	0.038	20.337	0.409	0.409	0.000	0.000	0.000	0.000
23	C	365	HIS	0	0.032	0.010	19.759	-1.187	-1.187	0.000	0.000	0.000	0.000
24	C	366	LYS	1	1.019	0.994	16.265	14.644	14.644	0.000	0.000	0.000	0.000
25	C	367	SER	0	0.022	0.009	18.738	0.356	0.356	0.000	0.000	0.000	0.000
26	C	368	GLY	0	0.018	0.004	21.174	0.295	0.295	0.000	0.000	0.000	0.000
27	C	369	VAL	0	0.007	-0.003	17.240	0.307	0.307	0.000	0.000	0.000	0.000
28	C	370	LEU	0	0.009	0.011	17.158	0.068	0.068	0.000	0.000	0.000	0.000
29	C	371	ARG	1	0.942	0.978	20.687	10.364	10.364	0.000	0.000	0.000	0.000
30	C	372	LYS	1	0.887	0.931	23.314	11.551	11.551	0.000	0.000	0.000	0.000
31	C	373	ALA	0	0.052	0.024	20.198	0.187	0.187	0.000	0.000	0.000	0.000
32	C	374	ILE	0	0.020	0.012	22.207	0.189	0.189	0.000	0.000	0.000	0.000
33	C	375	ASP	-1	-0.837	-0.913	24.571	-9.650	-9.650	0.000	0.000	0.000	0.000
34	C	376	TYR	0	0.000	0.002	22.357	0.547	0.547	0.000	0.000	0.000	0.000
35	C	377	ILE	0	0.025	0.014	21.177	0.174	0.174	0.000	0.000	0.000	0.000
36	C	378	LYS	1	0.895	0.933	25.570	9.861	9.861	0.000	0.000	0.000	0.000
37	C	379	TYR	0	-0.005	0.010	28.731	0.414	0.414	0.000	0.000	0.000	0.000
38	C	380	LEU	0	0.034	0.014	24.728	0.276	0.276	0.000	0.000	0.000	0.000
39	C	381	GLN	0	-0.002	0.001	27.488	0.290	0.290	0.000	0.000	0.000	0.000
40	C	382	GLN	0	-0.029	-0.013	30.083	0.448	0.448	0.000	0.000	0.000	0.000
41	C	383	VAL	0	0.030	0.019	31.737	0.250	0.250	0.000	0.000	0.000	0.000
42	C	384	ASN	0	-0.035	-0.033	28.983	0.204	0.204	0.000	0.000	0.000	0.000
43	C	385	HIS	0	0.002	0.013	32.647	0.173	0.173	0.000	0.000	0.000	0.000
44	C	386	LYS	1	0.855	0.929	35.386	7.885	7.885	0.000	0.000	0.000	0.000
45	C	387	LEU	0	0.138	0.070	33.521	0.144	0.144	0.000	0.000	0.000	0.000
46	C	388	ARG	1	0.928	0.968	31.083	9.365	9.365	0.000	0.000	0.000	0.000
47	C	389	GLN	0	0.016	0.011	37.619	0.091	0.091	0.000	0.000	0.000	0.000
48	C	390	GLU	-1	-0.886	-0.945	39.562	-7.534	-7.534	0.000	0.000	0.000	0.000
49	C	391	ASN	0	-0.018	-0.019	38.051	0.242	0.242	0.000	0.000	0.000	0.000
50	C	392	MET	0	-0.054	-0.018	41.226	0.034	0.034	0.000	0.000	0.000	0.000
51	C	393	VAL	0	0.052	0.021	43.424	0.162	0.162	0.000	0.000	0.000	0.000
52	C	394	LEU	0	-0.006	-0.008	42.912	0.165	0.165	0.000	0.000	0.000	0.000
53	C	395	LYS	1	0.913	0.958	41.863	7.294	7.294	0.000	0.000	0.000	0.000
54	C	396	LEU	0	-0.016	-0.011	46.346	0.132	0.132	0.000	0.000	0.000	0.000
55	C	397	ALA	0	-0.001	-0.010	49.028	0.146	0.146	0.000	0.000	0.000	0.000
56	C	398	ASN	0	-0.052	-0.011	48.307	0.067	0.067	0.000	0.000	0.000	0.000
57	C	399	GLN	0	0.012	-0.012	49.166	-0.022	-0.022	0.000	0.000	0.000	0.000
58	C	400	LYS	1	0.926	0.968	50.996	5.926	5.926	0.000	0.000	0.000	0.000
59	C	401	ASN	0	-0.013	0.014	53.034	0.201	0.201	0.000	0.000	0.000	0.000
60	C	402	LYS	1	0.935	0.966	50.297	6.123	6.123	0.000	0.000	0.000	0.000
61	C	403	LEU	0	0.045	0.032	55.068	0.081	0.081	0.000	0.000	0.000	0.000

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