FMO DATABASE

FMODB ID: YZ2K2

Calculation Name: 1O80-B-Xray372

Preferred Name: C-X-C motif chemokine 10

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1O80

Chain ID: B

ChEMBL ID: CHEMBL3712964

UniProt ID: P02778

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	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	69
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-402087.48839
FMO2-HF: Nuclear repulsion	373662.774274
FMO2-HF: Total energy	-28424.714116
FMO2-MP2: Total energy	-28504.967525

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(B:1:VAL)

Summations of interaction energy for fragment #1(B:1:VAL)

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.
-2.486	-0.084	0.506	-1.292	-1.616	-0.007

Interaction energy analysis for fragmet #1(B:1:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.002 / q_NPA : -0.012

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	B	3	LEU	0	0.050	0.027	2.708	-3.761	-1.359	0.506	-1.292	-1.616	-0.007
4	B	4	SER	0	0.069	-0.020	4.902	0.651	0.651	0.000	0.000	0.000	0.000
5	B	5	ARG	1	0.962	0.979	5.869	0.628	0.628	0.000	0.000	0.000	0.000
6	B	6	THR	0	0.000	-0.020	8.841	0.058	0.058	0.000	0.000	0.000	0.000
7	B	7	VAL	0	-0.029	0.030	5.507	0.086	0.086	0.000	0.000	0.000	0.000
8	B	8	ARG	1	0.947	0.962	8.287	0.072	0.072	0.000	0.000	0.000	0.000
9	B	9	CYS	0	-0.079	0.005	11.230	0.026	0.026	0.000	0.000	0.000	0.000
10	B	10	THR	0	0.001	-0.012	13.739	0.056	0.056	0.000	0.000	0.000	0.000
11	B	11	CYS	0	-0.016	0.032	16.413	0.017	0.017	0.000	0.000	0.000	0.000
12	B	12	ILE	0	0.027	0.013	17.327	-0.022	-0.022	0.000	0.000	0.000	0.000
13	B	13	SER	0	-0.018	-0.012	19.845	-0.018	-0.018	0.000	0.000	0.000	0.000
14	B	14	ILE	0	0.026	0.008	23.591	0.007	0.007	0.000	0.000	0.000	0.000
15	B	15	SER	0	-0.009	0.006	26.329	-0.003	-0.003	0.000	0.000	0.000	0.000
16	B	16	ASN	0	-0.012	-0.018	29.862	-0.003	-0.003	0.000	0.000	0.000	0.000
17	B	17	GLN	0	0.018	0.014	32.767	-0.005	-0.005	0.000	0.000	0.000	0.000
18	B	18	PRO	0	0.027	0.013	34.330	0.002	0.002	0.000	0.000	0.000	0.000
19	B	19	VAL	0	0.014	0.009	32.233	0.005	0.005	0.000	0.000	0.000	0.000
20	B	20	ASN	0	0.032	0.010	35.598	-0.006	-0.006	0.000	0.000	0.000	0.000
21	B	21	PRO	0	0.103	0.055	36.815	0.005	0.005	0.000	0.000	0.000	0.000
22	B	22	ARG	1	1.024	1.012	37.483	-0.040	-0.040	0.000	0.000	0.000	0.000
23	B	23	SER	0	-0.137	-0.101	36.375	0.003	0.003	0.000	0.000	0.000	0.000
24	B	24	LEU	0	-0.013	-0.007	31.478	0.007	0.007	0.000	0.000	0.000	0.000
25	B	25	GLU	-1	-0.967	-0.968	30.984	0.092	0.092	0.000	0.000	0.000	0.000
26	B	26	LYS	1	0.978	0.981	24.959	-0.144	-0.144	0.000	0.000	0.000	0.000
27	B	27	LEU	0	-0.012	-0.002	28.398	0.004	0.004	0.000	0.000	0.000	0.000
28	B	28	GLU	-1	-0.946	-0.960	21.882	0.150	0.150	0.000	0.000	0.000	0.000
29	B	29	ILE	0	0.000	-0.018	24.464	-0.004	-0.004	0.000	0.000	0.000	0.000
30	B	30	ILE	0	0.004	0.006	17.834	0.000	0.000	0.000	0.000	0.000	0.000
31	B	31	PRO	0	0.023	0.009	20.671	-0.008	-0.008	0.000	0.000	0.000	0.000
32	B	32	ALA	0	0.028	0.019	18.275	0.003	0.003	0.000	0.000	0.000	0.000
33	B	33	SER	0	0.010	-0.009	14.457	-0.003	-0.003	0.000	0.000	0.000	0.000
34	B	34	GLN	0	0.010	0.013	11.652	-0.016	-0.016	0.000	0.000	0.000	0.000
35	B	35	PHE	0	-0.047	-0.039	7.924	-0.046	-0.046	0.000	0.000	0.000	0.000
36	B	37	PRO	0	-0.022	0.003	13.693	0.012	0.012	0.000	0.000	0.000	0.000
37	B	38	ARG	1	0.884	0.937	16.517	-0.003	-0.003	0.000	0.000	0.000	0.000
38	B	39	VAL	0	0.025	0.025	18.777	0.008	0.008	0.000	0.000	0.000	0.000
39	B	40	GLU	-1	-0.734	-0.865	17.598	0.094	0.094	0.000	0.000	0.000	0.000
40	B	41	ILE	0	0.005	0.002	21.470	0.001	0.001	0.000	0.000	0.000	0.000
41	B	42	ILE	0	0.035	0.021	20.391	0.002	0.002	0.000	0.000	0.000	0.000
42	B	43	ALA	0	0.016	0.022	24.963	-0.003	-0.003	0.000	0.000	0.000	0.000
43	B	44	THR	0	0.007	0.010	26.541	0.019	0.019	0.000	0.000	0.000	0.000
44	B	45	MET	0	-0.004	-0.005	28.552	-0.012	-0.012	0.000	0.000	0.000	0.000
45	B	46	LYS	1	0.883	0.953	31.362	-0.070	-0.070	0.000	0.000	0.000	0.000
46	B	47	LYS	1	0.936	0.957	33.972	-0.074	-0.074	0.000	0.000	0.000	0.000
47	B	48	LYS	1	0.992	0.977	32.757	-0.095	-0.095	0.000	0.000	0.000	0.000
48	B	49	GLY	0	0.052	0.042	28.727	0.004	0.004	0.000	0.000	0.000	0.000
49	B	50	GLU	-1	-0.887	-0.927	27.460	0.110	0.110	0.000	0.000	0.000	0.000
50	B	51	LYS	1	0.922	0.934	23.606	-0.179	-0.179	0.000	0.000	0.000	0.000
51	B	52	ARG	1	0.891	0.947	25.946	-0.078	-0.078	0.000	0.000	0.000	0.000
52	B	54	LEU	0	-0.031	-0.033	25.054	-0.007	-0.007	0.000	0.000	0.000	0.000
53	B	55	ASN	0	0.022	-0.013	26.106	-0.006	-0.006	0.000	0.000	0.000	0.000
54	B	56	PRO	0	-0.011	-0.010	24.411	0.000	0.000	0.000	0.000	0.000	0.000
55	B	57	GLU	-1	-0.857	-0.915	27.230	-0.027	-0.027	0.000	0.000	0.000	0.000
56	B	58	SER	0	-0.076	-0.030	29.592	-0.002	-0.002	0.000	0.000	0.000	0.000
57	B	59	LYS	1	1.006	0.990	32.551	0.004	0.004	0.000	0.000	0.000	0.000
58	B	60	ALA	0	0.011	0.008	35.329	0.002	0.002	0.000	0.000	0.000	0.000
59	B	61	ILE	0	0.014	0.004	29.677	0.004	0.004	0.000	0.000	0.000	0.000
60	B	62	LYN	0	0.064	0.029	32.521	0.002	0.002	0.000	0.000	0.000	0.000
61	B	63	ASN	0	-0.033	-0.023	34.182	-0.002	-0.002	0.000	0.000	0.000	0.000
62	B	64	LEU	0	-0.012	0.010	32.115	0.001	0.001	0.000	0.000	0.000	0.000
63	B	65	LEU	0	0.015	-0.001	29.873	0.003	0.003	0.000	0.000	0.000	0.000
64	B	66	LYS	1	0.942	0.975	33.764	-0.010	-0.010	0.000	0.000	0.000	0.000
65	B	67	ALA	0	-0.012	-0.004	37.200	0.001	0.001	0.000	0.000	0.000	0.000
66	B	68	VAL	0	-0.018	-0.024	33.097	0.001	0.001	0.000	0.000	0.000	0.000
67	B	69	SER	0	-0.048	-0.013	34.659	0.001	0.001	0.000	0.000	0.000	0.000
68	B	70	LYS	1	0.898	0.956	36.197	-0.021	-0.021	0.000	0.000	0.000	0.000
69	B	71	GLU	-1	-0.953	-0.956	39.642	0.041	0.041	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:1:VAL)