FMO DATABASE

FMODB ID: R8958

Calculation Name: 2O8A-I-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2O8A

Chain ID: I

ChEMBL ID:

UniProt ID: Q9DCL8

Base Structure: X-ray

Registration Date: 2023-09-21

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	59
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-250272.152409
FMO2-HF: Nuclear repulsion	225256.116368
FMO2-HF: Total energy	-25016.036041
FMO2-MP2: Total energy	-25088.778954

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(I:12:LYS)

Summations of interaction energy for fragment #1(I:12:LYS)

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.
35.912	38.256	6.783	-4.753	-4.375	-0.046

Interaction energy analysis for fragmet #1(I:12:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.952 / q_NPA : 0.965

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	I	14	ILE	0	-0.003	-0.016	1.924	-39.007	-36.869	6.784	-4.699	-4.223	-0.046
4	I	15	LEU	0	0.014	0.019	4.203	5.721	5.927	-0.001	-0.054	-0.152	0.000
5	I	16	LYS	1	0.965	0.988	7.862	28.123	28.123	0.000	0.000	0.000	0.000
6	I	17	ASN	0	0.029	0.021	9.233	1.293	1.293	0.000	0.000	0.000	0.000
7	I	44	LYS	1	1.011	1.006	9.095	29.265	29.265	0.000	0.000	0.000	0.000
8	I	45	SER	0	0.002	-0.017	15.479	0.637	0.637	0.000	0.000	0.000	0.000
9	I	46	GLN	0	-0.027	-0.011	16.386	-0.196	-0.196	0.000	0.000	0.000	0.000
10	I	47	LYS	1	0.917	0.952	17.225	18.183	18.183	0.000	0.000	0.000	0.000
11	I	48	TRP	0	0.032	0.024	18.080	-1.272	-1.272	0.000	0.000	0.000	0.000
12	I	49	ASP	-1	-0.838	-0.915	18.974	-14.756	-14.756	0.000	0.000	0.000	0.000
13	I	50	GLU	-1	-0.854	-0.953	20.790	-12.355	-12.355	0.000	0.000	0.000	0.000
14	I	51	MET	0	-0.011	0.010	23.626	0.676	0.676	0.000	0.000	0.000	0.000
15	I	52	ASN	0	-0.055	-0.026	20.546	0.402	0.402	0.000	0.000	0.000	0.000
16	I	53	ILE	0	0.009	0.000	22.473	0.266	0.266	0.000	0.000	0.000	0.000
17	I	54	LEU	0	-0.025	-0.002	24.932	0.402	0.402	0.000	0.000	0.000	0.000
18	I	55	ALA	0	-0.026	-0.006	25.144	0.342	0.342	0.000	0.000	0.000	0.000
19	I	56	THR	0	-0.136	-0.060	24.278	0.486	0.486	0.000	0.000	0.000	0.000
20	I	130	LEU	0	0.022	-0.006	39.706	-0.036	-0.036	0.000	0.000	0.000	0.000
21	I	131	SER	0	0.076	0.049	43.184	0.233	0.233	0.000	0.000	0.000	0.000
22	I	132	PRO	0	0.045	0.014	44.944	-0.115	-0.115	0.000	0.000	0.000	0.000
23	I	133	GLU	-1	-0.897	-0.945	45.711	-6.838	-6.838	0.000	0.000	0.000	0.000
24	I	134	GLU	-1	-0.852	-0.935	40.248	-8.058	-8.058	0.000	0.000	0.000	0.000
25	I	135	ARG	1	0.914	0.960	41.407	7.350	7.350	0.000	0.000	0.000	0.000
26	I	136	GLU	-1	-0.752	-0.820	43.646	-6.830	-6.830	0.000	0.000	0.000	0.000
27	I	137	LYS	1	0.876	0.931	38.978	7.988	7.988	0.000	0.000	0.000	0.000
28	I	138	LYS	1	0.819	0.888	35.846	8.522	8.522	0.000	0.000	0.000	0.000
29	I	139	ARG	1	0.831	0.867	39.862	6.718	6.718	0.000	0.000	0.000	0.000
30	I	140	GLN	0	0.028	-0.009	42.349	-0.113	-0.113	0.000	0.000	0.000	0.000
31	I	141	PHE	0	-0.006	-0.001	32.746	-0.053	-0.053	0.000	0.000	0.000	0.000
32	I	142	GLU	-1	-0.761	-0.861	36.938	-8.782	-8.782	0.000	0.000	0.000	0.000
33	I	143	MET	0	-0.039	0.006	39.251	-0.007	-0.007	0.000	0.000	0.000	0.000
34	I	144	LYS	1	0.980	0.986	39.689	7.915	7.915	0.000	0.000	0.000	0.000
35	I	145	ARG	1	0.860	0.929	33.041	9.053	9.053	0.000	0.000	0.000	0.000
36	I	146	LYS	1	0.952	0.968	37.347	7.289	7.289	0.000	0.000	0.000	0.000
37	I	147	LEU	0	-0.014	0.000	39.585	0.039	0.039	0.000	0.000	0.000	0.000
38	I	148	HIS	0	-0.031	-0.006	33.663	0.044	0.044	0.000	0.000	0.000	0.000
39	I	149	TYR	0	-0.061	-0.023	30.668	-0.067	-0.067	0.000	0.000	0.000	0.000
40	I	150	ASN	0	-0.021	-0.009	36.844	0.117	0.117	0.000	0.000	0.000	0.000
41	I	151	GLU	-1	-0.793	-0.912	33.983	-9.014	-9.014	0.000	0.000	0.000	0.000
42	I	152	GLY	0	-0.032	-0.023	38.057	0.064	0.064	0.000	0.000	0.000	0.000
43	I	153	LEU	0	-0.035	-0.009	39.143	0.121	0.121	0.000	0.000	0.000	0.000
44	I	154	ASN	0	0.028	0.001	40.780	0.224	0.224	0.000	0.000	0.000	0.000
45	I	155	ILE	0	-0.013	0.009	36.859	-0.013	-0.013	0.000	0.000	0.000	0.000
46	I	156	LYS	1	0.933	0.961	40.160	7.106	7.106	0.000	0.000	0.000	0.000
47	I	157	LEU	0	0.089	0.050	43.651	0.015	0.015	0.000	0.000	0.000	0.000
48	I	158	ALA	0	0.026	0.011	39.273	0.038	0.038	0.000	0.000	0.000	0.000
49	I	159	ARG	1	0.964	0.976	36.777	8.350	8.350	0.000	0.000	0.000	0.000
50	I	160	GLN	0	-0.014	0.004	41.837	-0.005	-0.005	0.000	0.000	0.000	0.000
51	I	161	LEU	0	0.016	0.012	43.285	0.104	0.104	0.000	0.000	0.000	0.000
52	I	162	ILE	0	0.037	0.016	37.981	0.020	0.020	0.000	0.000	0.000	0.000
53	I	163	SER	0	-0.058	-0.042	42.174	0.013	0.013	0.000	0.000	0.000	0.000
54	I	164	LYS	1	0.775	0.862	44.778	6.758	6.758	0.000	0.000	0.000	0.000
55	I	165	ASP	-1	-0.873	-0.928	43.765	-7.021	-7.021	0.000	0.000	0.000	0.000
56	I	166	LEU	0	-0.028	-0.006	41.550	-0.036	-0.036	0.000	0.000	0.000	0.000
57	I	167	HIS	0	-0.040	-0.025	44.439	-0.005	-0.005	0.000	0.000	0.000	0.000
58	I	168	ASP	-1	-0.892	-0.930	47.361	-6.391	-6.391	0.000	0.000	0.000	0.000
59	I	169	ASP	-1	-1.059	-1.008	43.713	-6.995	-6.995	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(I:12:LYS)