FMO DATABASE

FMODB ID: QV48Y

Calculation Name: 1I81-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1I81

Chain ID: A

ChEMBL ID:

UniProt ID: O26745

Base Structure: X-ray

Registration Date: 2023-09-23

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	74
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-449080.919512
FMO2-HF: Nuclear repulsion	420372.557733
FMO2-HF: Total energy	-28708.361779
FMO2-MP2: Total energy	-28793.453746

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.
-82.737	-78.229	12.653	-7.921	-9.238	-0.075

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 : 0.912 / q_NPA : 0.942

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	ASN	0	0.030	0.029	3.882	3.647	5.300	-0.016	-0.843	-0.793	0.000
4	A	11	VAL	0	0.051	0.018	6.849	-0.814	-0.814	0.000	0.000	0.000	0.000
5	A	12	GLN	0	-0.023	-0.011	8.394	0.638	0.638	0.000	0.000	0.000	0.000
6	A	13	ARG	1	0.772	0.854	9.193	23.860	23.860	0.000	0.000	0.000	0.000
7	A	14	PRO	0	0.084	0.044	8.799	-2.682	-2.682	0.000	0.000	0.000	0.000
8	A	15	LEU	0	0.057	0.020	8.591	-2.696	-2.696	0.000	0.000	0.000	0.000
9	A	16	ASP	-1	-0.792	-0.854	6.748	-28.144	-28.144	0.000	0.000	0.000	0.000
10	A	17	ALA	0	-0.024	-0.014	4.766	-6.335	-6.263	-0.001	-0.006	-0.065	0.000
11	A	18	LEU	0	0.011	0.003	5.795	-5.045	-5.045	0.000	0.000	0.000	0.000
12	A	19	GLY	0	0.036	0.015	7.150	-0.676	-0.676	0.000	0.000	0.000	0.000
13	A	20	ASN	0	-0.084	-0.046	1.868	-29.935	-29.841	12.007	-5.466	-6.636	-0.056
14	A	21	SER	0	0.000	-0.003	2.623	-17.614	-15.208	0.663	-1.579	-1.490	-0.019
15	A	22	LEU	0	-0.013	0.006	4.984	5.330	5.389	-0.001	-0.002	-0.055	0.000
16	A	23	ASN	0	-0.049	-0.026	7.324	0.362	0.362	0.000	0.000	0.000	0.000
17	A	24	SER	0	0.010	0.017	5.544	-1.179	-1.179	0.000	0.000	0.000	0.000
18	A	25	PRO	0	-0.016	-0.016	7.445	1.458	1.458	0.000	0.000	0.000	0.000
19	A	26	VAL	0	-0.026	-0.001	7.192	-4.092	-4.092	0.000	0.000	0.000	0.000
20	A	27	ILE	0	-0.011	-0.009	9.430	2.587	2.587	0.000	0.000	0.000	0.000
21	A	28	ILE	0	-0.016	-0.020	12.288	-1.204	-1.204	0.000	0.000	0.000	0.000
22	A	29	LYS	1	0.889	0.969	14.696	16.604	16.604	0.000	0.000	0.000	0.000
23	A	30	LEU	0	0.011	0.000	17.567	-0.143	-0.143	0.000	0.000	0.000	0.000
24	A	31	LYS	1	0.875	0.916	20.630	13.255	13.255	0.000	0.000	0.000	0.000
25	A	32	GLY	0	-0.041	-0.023	23.941	0.136	0.136	0.000	0.000	0.000	0.000
26	A	33	ASP	-1	-0.886	-0.940	22.707	-13.404	-13.404	0.000	0.000	0.000	0.000
27	A	34	ARG	1	0.928	0.973	21.848	12.472	12.472	0.000	0.000	0.000	0.000
28	A	35	GLU	-1	-0.831	-0.919	16.758	-18.495	-18.495	0.000	0.000	0.000	0.000
29	A	36	PHE	0	0.002	0.003	17.250	0.762	0.762	0.000	0.000	0.000	0.000
30	A	37	ARG	1	0.854	0.930	14.085	17.834	17.834	0.000	0.000	0.000	0.000
31	A	38	GLY	0	0.085	0.046	13.045	1.606	1.606	0.000	0.000	0.000	0.000
32	A	39	VAL	0	-0.035	-0.003	10.651	-2.204	-2.204	0.000	0.000	0.000	0.000
33	A	40	LEU	0	0.024	0.027	8.509	2.110	2.110	0.000	0.000	0.000	0.000
34	A	41	LYS	1	0.869	0.920	11.014	19.588	19.588	0.000	0.000	0.000	0.000
35	A	42	SER	0	-0.012	-0.014	13.503	0.154	0.154	0.000	0.000	0.000	0.000
36	A	43	PHE	0	0.038	0.006	9.807	-0.694	-0.694	0.000	0.000	0.000	0.000
37	A	44	ASP	-1	-0.758	-0.852	14.698	-16.063	-16.063	0.000	0.000	0.000	0.000
38	A	45	LEU	0	-0.013	-0.022	15.993	-0.948	-0.948	0.000	0.000	0.000	0.000
39	A	46	HIS	0	-0.047	-0.019	17.365	-0.086	-0.086	0.000	0.000	0.000	0.000
40	A	47	MET	0	-0.023	-0.014	14.308	-0.032	-0.032	0.000	0.000	0.000	0.000
41	A	48	ASN	0	-0.044	-0.023	16.723	0.200	0.200	0.000	0.000	0.000	0.000
42	A	49	LEU	0	-0.006	-0.009	13.176	-0.929	-0.929	0.000	0.000	0.000	0.000
43	A	50	VAL	0	-0.002	0.002	15.598	1.171	1.171	0.000	0.000	0.000	0.000
44	A	51	LEU	0	-0.016	0.008	13.077	-1.555	-1.555	0.000	0.000	0.000	0.000
45	A	52	ASN	0	-0.032	-0.043	15.008	1.717	1.717	0.000	0.000	0.000	0.000
46	A	53	ASP	-1	-0.884	-0.940	15.845	-17.418	-17.418	0.000	0.000	0.000	0.000
47	A	54	ALA	0	-0.018	-0.012	17.110	-0.480	-0.480	0.000	0.000	0.000	0.000
48	A	55	GLU	-1	-0.808	-0.899	17.927	-13.900	-13.900	0.000	0.000	0.000	0.000
49	A	56	GLU	-1	-0.787	-0.879	18.930	-13.295	-13.295	0.000	0.000	0.000	0.000
50	A	57	LEU	0	-0.030	-0.030	18.181	0.164	0.164	0.000	0.000	0.000	0.000
51	A	58	GLU	-1	-0.874	-0.926	21.692	-11.618	-11.618	0.000	0.000	0.000	0.000
52	A	59	ASP	-1	-0.921	-0.954	24.138	-11.384	-11.384	0.000	0.000	0.000	0.000
53	A	60	GLY	0	-0.052	-0.013	20.949	-0.025	-0.025	0.000	0.000	0.000	0.000
54	A	61	GLU	-1	-0.916	-0.963	21.864	-12.665	-12.665	0.000	0.000	0.000	0.000
55	A	62	VAL	0	-0.088	-0.044	20.796	-0.020	-0.020	0.000	0.000	0.000	0.000
56	A	63	THR	0	-0.039	-0.032	23.364	0.386	0.386	0.000	0.000	0.000	0.000
57	A	64	ARG	1	0.847	0.910	24.447	11.954	11.954	0.000	0.000	0.000	0.000
58	A	65	ARG	1	0.848	0.909	22.072	12.538	12.538	0.000	0.000	0.000	0.000
59	A	66	LEU	0	-0.043	-0.027	21.810	0.529	0.529	0.000	0.000	0.000	0.000
60	A	67	GLY	0	0.004	0.028	21.161	0.269	0.269	0.000	0.000	0.000	0.000
61	A	68	THR	0	-0.028	-0.024	19.678	-0.545	-0.545	0.000	0.000	0.000	0.000
62	A	69	VAL	0	-0.003	0.004	18.991	0.670	0.670	0.000	0.000	0.000	0.000
63	A	70	LEU	0	-0.011	0.000	19.055	-0.895	-0.895	0.000	0.000	0.000	0.000
64	A	71	ILE	0	0.005	-0.002	17.069	0.681	0.681	0.000	0.000	0.000	0.000
65	A	72	ARG	1	0.863	0.914	19.531	12.020	12.020	0.000	0.000	0.000	0.000
66	A	73	GLY	0	0.092	0.031	19.006	-0.088	-0.088	0.000	0.000	0.000	0.000
67	A	74	ASP	-1	-0.835	-0.905	19.906	-12.680	-12.680	0.000	0.000	0.000	0.000
68	A	75	ASN	0	-0.063	-0.035	22.051	0.466	0.466	0.000	0.000	0.000	0.000
69	A	76	ILE	0	-0.003	0.005	15.878	0.038	0.038	0.000	0.000	0.000	0.000
70	A	77	VAL	0	-0.049	-0.007	18.597	0.383	0.383	0.000	0.000	0.000	0.000
71	A	78	TYR	0	-0.001	-0.015	13.189	-0.158	-0.158	0.000	0.000	0.000	0.000
72	A	79	ILE	0	0.013	0.007	9.548	0.553	0.553	0.000	0.000	0.000	0.000
73	A	80	SER	0	-0.001	0.000	8.391	-1.494	-1.494	0.000	0.000	0.000	0.000
74	A	81	PRO	0	0.003	0.018	4.092	2.755	2.979	0.001	-0.025	-0.199	0.000

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