FMO DATABASE

FMODB ID: R8K18

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

Total energy (hartree)

FMO2-HF: Electronic energy	-449212.321384
FMO2-HF: Nuclear repulsion	420504.420466
FMO2-HF: Total energy	-28707.900918
FMO2-MP2: Total energy	-28793.02206

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.
-49.976	-44.979	4.68	-4.092	-5.584	-0.025

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 : 0.957 / q_NPA : 0.972

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	0.028	0.032	3.882	3.343	5.063	-0.018	-0.884	-0.818	0.000
4	A	11	VAL	0	0.059	0.020	6.873	-0.873	-0.873	0.000	0.000	0.000	0.000
5	A	12	GLN	0	-0.032	-0.021	8.449	0.665	0.665	0.000	0.000	0.000	0.000
6	A	13	ARG	1	0.839	0.916	9.053	22.564	22.564	0.000	0.000	0.000	0.000
7	A	14	PRO	0	0.075	0.040	8.760	-2.537	-2.537	0.000	0.000	0.000	0.000
8	A	15	LEU	0	0.052	0.011	8.577	-2.586	-2.586	0.000	0.000	0.000	0.000
9	A	16	ASP	-1	-0.841	-0.902	6.611	-27.523	-27.523	0.000	0.000	0.000	0.000
10	A	17	ALA	0	-0.053	-0.032	4.756	-5.306	-5.233	-0.001	-0.007	-0.064	0.000
11	A	18	LEU	0	-0.009	-0.004	5.833	-4.528	-4.528	0.000	0.000	0.000	0.000
12	A	19	GLY	0	0.028	0.012	7.487	-0.408	-0.408	0.000	0.000	0.000	0.000
13	A	20	ASN	0	-0.076	-0.054	2.327	-0.330	0.677	4.663	-1.995	-3.675	-0.014
14	A	21	SER	0	-0.006	-0.006	3.085	-13.319	-11.451	0.036	-1.167	-0.737	-0.011
15	A	22	LEU	0	-0.006	0.008	5.117	4.558	4.609	-0.001	-0.001	-0.048	0.000
16	A	23	ASN	0	-0.070	-0.046	7.696	0.196	0.196	0.000	0.000	0.000	0.000
17	A	24	SER	0	0.003	0.013	6.059	-0.876	-0.876	0.000	0.000	0.000	0.000
18	A	25	PRO	0	-0.018	-0.018	7.625	1.327	1.327	0.000	0.000	0.000	0.000
19	A	26	VAL	0	-0.022	0.003	7.233	-3.966	-3.966	0.000	0.000	0.000	0.000
20	A	27	ILE	0	-0.003	-0.004	9.338	2.543	2.543	0.000	0.000	0.000	0.000
21	A	28	ILE	0	-0.015	-0.022	12.017	-1.213	-1.213	0.000	0.000	0.000	0.000
22	A	29	LYS	1	0.894	0.962	14.538	16.640	16.640	0.000	0.000	0.000	0.000
23	A	30	LEU	0	0.014	-0.005	17.276	-0.124	-0.124	0.000	0.000	0.000	0.000
24	A	31	LYS	1	0.924	0.946	20.454	13.161	13.161	0.000	0.000	0.000	0.000
25	A	32	GLY	0	-0.039	-0.020	23.718	0.144	0.144	0.000	0.000	0.000	0.000
26	A	33	ASP	-1	-0.879	-0.931	22.861	-13.480	-13.480	0.000	0.000	0.000	0.000
27	A	34	ARG	1	1.006	1.039	21.899	12.462	12.462	0.000	0.000	0.000	0.000
28	A	35	GLU	-1	-0.840	-0.930	16.572	-18.854	-18.854	0.000	0.000	0.000	0.000
29	A	36	PHE	0	-0.010	-0.003	17.091	0.880	0.880	0.000	0.000	0.000	0.000
30	A	37	ARG	1	0.865	0.947	13.828	18.349	18.349	0.000	0.000	0.000	0.000
31	A	38	GLY	0	0.077	0.042	13.036	1.615	1.615	0.000	0.000	0.000	0.000
32	A	39	VAL	0	-0.029	0.000	11.213	-2.180	-2.180	0.000	0.000	0.000	0.000
33	A	40	LEU	0	0.021	0.026	8.712	2.055	2.055	0.000	0.000	0.000	0.000
34	A	41	LYS	1	0.869	0.932	11.336	19.148	19.148	0.000	0.000	0.000	0.000
35	A	42	SER	0	-0.012	-0.014	13.742	0.250	0.250	0.000	0.000	0.000	0.000
36	A	43	PHE	0	0.042	0.010	10.339	-0.655	-0.655	0.000	0.000	0.000	0.000
37	A	44	ASP	-1	-0.763	-0.853	15.019	-15.821	-15.821	0.000	0.000	0.000	0.000
38	A	45	LEU	0	-0.012	-0.027	16.191	-0.928	-0.928	0.000	0.000	0.000	0.000
39	A	46	HIS	0	-0.045	-0.018	17.332	-0.156	-0.156	0.000	0.000	0.000	0.000
40	A	47	MET	0	-0.020	-0.011	14.164	0.071	0.071	0.000	0.000	0.000	0.000
41	A	48	ASN	0	-0.049	-0.015	16.809	0.177	0.177	0.000	0.000	0.000	0.000
42	A	49	LEU	0	0.000	-0.005	13.353	-0.856	-0.856	0.000	0.000	0.000	0.000
43	A	50	VAL	0	-0.002	0.005	15.713	1.128	1.128	0.000	0.000	0.000	0.000
44	A	51	LEU	0	-0.027	-0.001	13.431	-1.426	-1.426	0.000	0.000	0.000	0.000
45	A	52	ASN	0	0.033	-0.006	15.480	1.473	1.473	0.000	0.000	0.000	0.000
46	A	53	ASP	-1	-0.936	-0.972	16.198	-17.328	-17.328	0.000	0.000	0.000	0.000
47	A	54	ALA	0	-0.026	-0.019	17.237	-0.485	-0.485	0.000	0.000	0.000	0.000
48	A	55	GLU	-1	-0.875	-0.940	17.908	-14.103	-14.103	0.000	0.000	0.000	0.000
49	A	56	GLU	-1	-0.915	-0.967	18.800	-13.537	-13.537	0.000	0.000	0.000	0.000
50	A	57	LEU	0	-0.046	-0.039	17.603	0.168	0.168	0.000	0.000	0.000	0.000
51	A	58	GLU	-1	-0.903	-0.965	21.322	-11.730	-11.730	0.000	0.000	0.000	0.000
52	A	59	ASP	-1	-0.938	-0.966	23.886	-11.414	-11.414	0.000	0.000	0.000	0.000
53	A	60	GLY	0	-0.053	-0.007	20.825	-0.047	-0.047	0.000	0.000	0.000	0.000
54	A	61	GLU	-1	-0.911	-0.963	21.686	-12.901	-12.901	0.000	0.000	0.000	0.000
55	A	62	VAL	0	-0.090	-0.042	20.491	0.011	0.011	0.000	0.000	0.000	0.000
56	A	63	THR	0	0.004	0.019	22.994	0.436	0.436	0.000	0.000	0.000	0.000
57	A	64	ARG	1	0.931	0.946	24.244	11.678	11.678	0.000	0.000	0.000	0.000
58	A	65	ARG	1	0.911	0.959	21.997	12.616	12.616	0.000	0.000	0.000	0.000
59	A	66	LEU	0	-0.053	-0.042	22.037	0.560	0.560	0.000	0.000	0.000	0.000
60	A	67	GLY	0	0.000	0.026	21.480	0.292	0.292	0.000	0.000	0.000	0.000
61	A	68	THR	0	-0.019	-0.014	20.217	-0.561	-0.561	0.000	0.000	0.000	0.000
62	A	69	VAL	0	-0.012	-0.002	19.240	0.668	0.668	0.000	0.000	0.000	0.000
63	A	70	LEU	0	-0.007	0.002	19.336	-0.840	-0.840	0.000	0.000	0.000	0.000
64	A	71	ILE	0	0.002	-0.006	17.247	0.658	0.658	0.000	0.000	0.000	0.000
65	A	72	ARG	1	0.915	0.950	19.568	11.951	11.951	0.000	0.000	0.000	0.000
66	A	73	GLY	0	0.082	0.024	18.913	-0.121	-0.121	0.000	0.000	0.000	0.000
67	A	74	ASP	-1	-0.915	-0.955	19.828	-12.780	-12.780	0.000	0.000	0.000	0.000
68	A	75	ASN	0	-0.051	-0.031	22.061	0.266	0.266	0.000	0.000	0.000	0.000
69	A	76	ILE	0	-0.010	-0.003	15.810	0.001	0.001	0.000	0.000	0.000	0.000
70	A	77	VAL	0	-0.063	-0.011	18.301	0.392	0.392	0.000	0.000	0.000	0.000
71	A	78	TYR	0	-0.001	-0.021	13.138	-0.144	-0.144	0.000	0.000	0.000	0.000
72	A	79	ILE	0	0.015	0.010	9.561	0.607	0.607	0.000	0.000	0.000	0.000
73	A	80	SER	0	0.002	-0.004	8.325	-1.766	-1.766	0.000	0.000	0.000	0.000
74	A	81	PRO	0	-0.001	0.020	3.822	2.673	2.951	0.001	-0.038	-0.242	0.000

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