FMO DATABASE

FMODB ID: 728RK

Calculation Name: 1NR2-A-Xray372

Preferred Name: C-C motif chemokine 17

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1NR2

Chain ID: A

ChEMBL ID: CHEMBL4295915

UniProt ID: Q92583

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

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	60
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-355436.933933
FMO2-HF: Nuclear repulsion	329722.409054
FMO2-HF: Total energy	-25714.52488
FMO2-MP2: Total energy	-25787.443219

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(A:8:ARG)

Summations of interaction energy for fragment #1(A:8: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.
24.498	30.265	3.967	-4.469	-5.266	-0.02

Interaction energy analysis for fragmet #1(A:8:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 1.010 / q_NPA : 1.000

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	A	10	CYS	0	-0.058	0.006	3.866	0.270	3.621	0.044	-1.534	-1.861	0.002
4	A	11	CYS	0	0.045	0.042	5.729	1.458	1.458	0.000	0.000	0.000	0.000
5	A	12	LEU	0	0.056	0.030	8.636	1.122	1.122	0.000	0.000	0.000	0.000
6	A	13	GLU	-1	-0.774	-0.873	11.052	-13.658	-13.658	0.000	0.000	0.000	0.000
7	A	14	TYR	0	-0.091	-0.035	12.832	-0.153	-0.153	0.000	0.000	0.000	0.000
8	A	15	PHE	0	0.003	0.000	16.376	0.805	0.805	0.000	0.000	0.000	0.000
9	A	16	LYS	1	0.819	0.868	18.962	14.288	14.288	0.000	0.000	0.000	0.000
10	A	17	GLY	0	0.016	0.029	22.489	0.583	0.583	0.000	0.000	0.000	0.000
11	A	18	ALA	0	-0.022	-0.019	24.179	-0.134	-0.134	0.000	0.000	0.000	0.000
12	A	19	ILE	0	0.039	0.015	21.445	-0.256	-0.256	0.000	0.000	0.000	0.000
13	A	20	PRO	0	-0.006	0.001	23.574	0.443	0.443	0.000	0.000	0.000	0.000
14	A	21	LEU	0	0.025	0.004	24.593	-0.235	-0.235	0.000	0.000	0.000	0.000
15	A	22	ARG	1	0.978	0.999	25.148	9.842	9.842	0.000	0.000	0.000	0.000
16	A	23	LYS	1	0.920	0.955	24.401	10.938	10.938	0.000	0.000	0.000	0.000
17	A	24	LEU	0	0.004	0.011	19.916	-0.529	-0.529	0.000	0.000	0.000	0.000
18	A	25	LYS	1	0.923	0.963	19.730	14.245	14.245	0.000	0.000	0.000	0.000
19	A	26	THR	0	0.020	0.010	15.648	0.251	0.251	0.000	0.000	0.000	0.000
20	A	27	TRP	0	0.005	-0.013	15.127	-0.139	-0.139	0.000	0.000	0.000	0.000
21	A	28	TYR	0	-0.016	-0.009	7.338	1.778	1.778	0.000	0.000	0.000	0.000
22	A	29	GLN	0	-0.015	-0.019	10.234	1.707	1.707	0.000	0.000	0.000	0.000
23	A	30	THR	0	-0.003	0.004	5.793	0.421	0.421	0.000	0.000	0.000	0.000
24	A	31	SER	0	-0.028	-0.030	2.303	-3.582	-2.288	3.744	-2.473	-2.566	-0.019
25	A	32	GLU	-1	-0.929	-0.963	4.112	-21.155	-21.000	-0.001	-0.062	-0.092	0.000
26	A	33	ASP	-1	-0.907	-0.950	2.646	-32.676	-31.709	0.180	-0.400	-0.747	-0.003
27	A	35	SER	0	0.012	-0.003	5.519	2.304	2.304	0.000	0.000	0.000	0.000
28	A	36	ARG	1	0.779	0.878	8.592	19.134	19.134	0.000	0.000	0.000	0.000
29	A	37	ASP	-1	-0.838	-0.888	9.174	-19.784	-19.784	0.000	0.000	0.000	0.000
30	A	38	ALA	0	-0.022	-0.025	9.969	1.359	1.359	0.000	0.000	0.000	0.000
31	A	39	ILE	0	-0.002	0.018	10.857	-0.733	-0.733	0.000	0.000	0.000	0.000
32	A	40	VAL	0	0.018	0.002	9.797	0.400	0.400	0.000	0.000	0.000	0.000
33	A	41	PHE	0	-0.012	-0.007	12.989	0.348	0.348	0.000	0.000	0.000	0.000
34	A	42	VAL	0	0.033	0.017	13.442	-0.635	-0.635	0.000	0.000	0.000	0.000
35	A	43	THR	0	-0.033	-0.041	16.179	1.223	1.223	0.000	0.000	0.000	0.000
36	A	44	VAL	0	-0.030	-0.033	19.284	-0.366	-0.366	0.000	0.000	0.000	0.000
37	A	45	GLN	0	0.012	0.019	20.668	0.003	0.003	0.000	0.000	0.000	0.000
38	A	46	GLY	0	0.039	0.031	16.858	-0.262	-0.262	0.000	0.000	0.000	0.000
39	A	47	ARG	1	0.911	0.949	15.179	13.859	13.859	0.000	0.000	0.000	0.000
40	A	48	ALA	0	0.039	0.029	12.767	0.825	0.825	0.000	0.000	0.000	0.000
41	A	49	ILE	0	-0.047	-0.025	14.862	0.243	0.243	0.000	0.000	0.000	0.000
42	A	51	SER	0	-0.043	-0.039	13.882	1.605	1.605	0.000	0.000	0.000	0.000
43	A	52	ASP	-1	-0.780	-0.885	14.926	-14.600	-14.600	0.000	0.000	0.000	0.000
44	A	53	PRO	0	0.057	0.023	13.921	0.844	0.844	0.000	0.000	0.000	0.000
45	A	54	ASN	0	0.003	-0.005	16.864	1.051	1.051	0.000	0.000	0.000	0.000
46	A	55	ASN	0	0.009	0.012	20.068	1.094	1.094	0.000	0.000	0.000	0.000
47	A	56	LYS	1	1.027	1.001	22.161	9.382	9.382	0.000	0.000	0.000	0.000
48	A	57	ARG	1	0.929	0.956	24.499	10.472	10.472	0.000	0.000	0.000	0.000
49	A	58	VAL	0	0.038	0.037	17.887	0.146	0.146	0.000	0.000	0.000	0.000
50	A	59	LYS	1	0.945	0.967	20.992	11.796	11.796	0.000	0.000	0.000	0.000
51	A	60	ASN	0	-0.047	-0.024	22.223	0.352	0.352	0.000	0.000	0.000	0.000
52	A	61	ALA	0	-0.010	-0.007	21.563	0.228	0.228	0.000	0.000	0.000	0.000
53	A	62	VAL	0	0.046	0.035	18.308	0.017	0.017	0.000	0.000	0.000	0.000
54	A	63	LYS	1	0.906	0.950	21.025	10.451	10.451	0.000	0.000	0.000	0.000
55	A	64	TYR	0	-0.011	-0.005	24.519	0.181	0.181	0.000	0.000	0.000	0.000
56	A	65	LEU	0	0.006	0.003	19.655	0.184	0.184	0.000	0.000	0.000	0.000
57	A	66	GLN	0	0.014	0.021	21.754	-0.156	-0.156	0.000	0.000	0.000	0.000
58	A	67	SER	0	-0.074	-0.052	23.542	0.355	0.355	0.000	0.000	0.000	0.000
59	A	68	LEU	0	-0.079	-0.038	24.568	0.342	0.342	0.000	0.000	0.000	0.000
60	A	69	GLU	-1	-0.970	-0.970	21.801	-12.798	-12.798	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:ARG)