FMO DATABASE

FMODB ID: 22Y8R

Calculation Name: 1O9Y-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1O9Y

Chain ID: A

ChEMBL ID:

UniProt ID: O85094

Base Structure: X-ray

Registration Date: 2023-06-20

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	71
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-331522.147583
FMO2-HF: Nuclear repulsion	305023.381652
FMO2-HF: Total energy	-26498.765931
FMO2-MP2: Total energy	-26575.819178

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:11:DAL)

Summations of interaction energy for fragment #1(A:11:DAL)

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.
-3.277	0.818	1.45	-2.322	-3.223	-0.014

Interaction energy analysis for fragmet #1(A:11:DAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.026 / q_NPA : 0.002

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	13	ASP	-1	-0.878	-0.943	2.616	-4.539	-1.161	1.434	-2.092	-2.720	-0.014
4	A	14	SER	0	-0.075	-0.047	3.222	0.844	1.561	0.016	-0.230	-0.503	0.000
5	A	15	LEU	0	-0.070	-0.028	5.591	0.462	0.462	0.000	0.000	0.000	0.000
6	A	16	ALA	0	0.002	0.007	8.378	0.136	0.136	0.000	0.000	0.000	0.000
7	A	17	LEU	0	-0.019	-0.012	11.570	0.058	0.058	0.000	0.000	0.000	0.000
8	A	18	ASP	-1	-0.900	-0.937	14.412	-0.199	-0.199	0.000	0.000	0.000	0.000
9	A	19	LEU	0	-0.041	-0.021	16.233	0.021	0.021	0.000	0.000	0.000	0.000
10	A	20	THR	0	-0.027	-0.015	19.933	0.002	0.002	0.000	0.000	0.000	0.000
11	A	21	LEU	0	0.036	0.010	23.304	0.003	0.003	0.000	0.000	0.000	0.000
12	A	22	ARG	1	0.844	0.891	26.050	0.036	0.036	0.000	0.000	0.000	0.000
13	A	23	CYS	0	0.006	-0.003	28.588	0.003	0.003	0.000	0.000	0.000	0.000
14	A	24	GLY	0	0.005	0.004	31.620	0.003	0.003	0.000	0.000	0.000	0.000
15	A	25	GLU	-1	-0.850	-0.899	32.236	-0.027	-0.027	0.000	0.000	0.000	0.000
16	A	26	LEU	0	0.036	0.018	35.228	0.001	0.001	0.000	0.000	0.000	0.000
17	A	27	ARG	1	0.861	0.924	37.891	0.012	0.012	0.000	0.000	0.000	0.000
18	A	28	LEU	0	0.071	0.049	40.514	0.000	0.000	0.000	0.000	0.000	0.000
19	A	29	THR	0	-0.060	-0.069	42.489	0.001	0.001	0.000	0.000	0.000	0.000
20	A	30	LEU	0	0.050	0.009	42.063	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	31	ALA	0	-0.028	-0.011	44.478	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	32	GLU	-1	-0.779	-0.859	46.067	-0.015	-0.015	0.000	0.000	0.000	0.000
23	A	33	LEU	0	0.035	0.022	39.804	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	34	ARG	1	0.859	0.917	44.120	0.016	0.016	0.000	0.000	0.000	0.000
25	A	35	ARG	1	0.910	0.953	46.422	0.016	0.016	0.000	0.000	0.000	0.000
26	A	36	LEU	0	0.000	0.017	42.668	0.001	0.001	0.000	0.000	0.000	0.000
27	A	37	ASP	-1	-0.868	-0.922	46.261	-0.024	-0.024	0.000	0.000	0.000	0.000
28	A	38	ALA	0	-0.018	-0.006	46.227	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	39	GLY	0	0.006	0.004	46.571	0.001	0.001	0.000	0.000	0.000	0.000
30	A	40	THR	0	-0.092	-0.052	47.118	0.001	0.001	0.000	0.000	0.000	0.000
31	A	41	ILE	0	-0.003	-0.006	44.690	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	42	LEU	0	-0.022	-0.008	41.837	0.002	0.002	0.000	0.000	0.000	0.000
33	A	43	GLU	-1	-0.888	-0.932	42.888	-0.019	-0.019	0.000	0.000	0.000	0.000
34	A	44	VAL	0	-0.035	-0.022	36.922	0.000	0.000	0.000	0.000	0.000	0.000
35	A	45	THR	0	-0.008	-0.019	39.433	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	46	GLY	0	-0.024	-0.009	38.465	0.000	0.000	0.000	0.000	0.000	0.000
37	A	47	ILE	0	-0.037	-0.008	32.035	0.001	0.001	0.000	0.000	0.000	0.000
38	A	48	SER	0	0.002	0.006	35.490	0.002	0.002	0.000	0.000	0.000	0.000
39	A	49	PRO	0	0.027	-0.006	35.544	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	50	GLY	0	0.021	0.016	34.471	0.001	0.001	0.000	0.000	0.000	0.000
41	A	51	HIS	1	0.798	0.873	29.012	0.037	0.037	0.000	0.000	0.000	0.000
42	A	52	ALA	0	0.003	-0.017	28.059	0.000	0.000	0.000	0.000	0.000	0.000
43	A	53	THR	0	-0.030	-0.019	25.710	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	54	LEU	0	-0.014	0.003	19.906	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	55	CYS	0	-0.047	-0.017	22.185	0.013	0.013	0.000	0.000	0.000	0.000
46	A	56	HIS	0	0.022	0.000	17.013	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	57	GLY	0	0.016	0.011	20.213	0.015	0.015	0.000	0.000	0.000	0.000
48	A	58	GLU	-1	-0.885	-0.950	23.170	-0.019	-0.019	0.000	0.000	0.000	0.000
49	A	59	GLN	0	-0.070	-0.033	20.280	0.014	0.014	0.000	0.000	0.000	0.000
50	A	60	VAL	0	-0.015	-0.010	21.835	-0.013	-0.013	0.000	0.000	0.000	0.000
51	A	61	VAL	0	-0.009	-0.002	17.715	0.009	0.009	0.000	0.000	0.000	0.000
52	A	62	ALA	0	-0.030	-0.018	19.972	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	63	GLU	-1	-0.769	-0.836	22.055	-0.029	-0.029	0.000	0.000	0.000	0.000
54	A	64	GLY	0	0.055	0.020	25.005	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	65	GLU	-1	-0.802	-0.857	26.889	-0.040	-0.040	0.000	0.000	0.000	0.000
56	A	66	LEU	0	-0.031	-0.017	28.601	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	67	VAL	0	-0.029	-0.015	28.693	0.005	0.005	0.000	0.000	0.000	0.000
58	A	68	ASP	-1	-0.834	-0.916	30.747	-0.069	-0.069	0.000	0.000	0.000	0.000
59	A	69	VAL	0	-0.054	-0.028	27.369	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	70	GLU	-1	-0.880	-0.932	29.984	-0.093	-0.093	0.000	0.000	0.000	0.000
61	A	71	GLY	0	-0.014	-0.011	33.425	0.000	0.000	0.000	0.000	0.000	0.000
62	A	72	ARG	1	0.790	0.887	27.062	0.095	0.095	0.000	0.000	0.000	0.000
63	A	73	LEU	0	0.007	0.005	28.788	0.001	0.001	0.000	0.000	0.000	0.000
64	A	74	GLY	0	0.017	0.012	26.288	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	75	LEU	0	-0.015	-0.009	23.079	0.007	0.007	0.000	0.000	0.000	0.000
66	A	76	GLN	0	-0.011	0.005	24.472	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	77	ILE	0	-0.012	-0.011	20.908	0.007	0.007	0.000	0.000	0.000	0.000
68	A	78	THR	0	-0.054	-0.046	24.370	0.003	0.003	0.000	0.000	0.000	0.000
69	A	79	ARG	1	0.827	0.899	24.850	0.024	0.024	0.000	0.000	0.000	0.000
70	A	80	LEU	0	0.022	0.021	17.124	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	81	VAL	0	-0.026	-0.012	19.261	0.016	0.016	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:DAL)