FMO DATABASE

FMODB ID: 1N2MZ

Calculation Name: 2OP8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2OP8

Chain ID: A

ChEMBL ID:

UniProt ID: P70994

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	61
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-309241.800004
FMO2-HF: Nuclear repulsion	284260.243869
FMO2-HF: Total energy	-24981.556135
FMO2-MP2: Total energy	-25052.999625

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:1:PRO)

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

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.
-13.732	-7.338	9.538	-5.771	-10.158	-0.032

Interaction energy analysis for fragmet #1(A:1:PRO)

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 : -0.006

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	3	VAL	0	0.028	0.016	3.631	-0.164	1.804	-0.020	-0.850	-1.099	0.002
4	A	4	THR	0	0.011	0.013	6.030	-0.007	-0.007	0.000	0.000	0.000	0.000
5	A	5	VAL	0	-0.009	-0.003	9.778	0.113	0.113	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.922	0.964	12.244	0.177	0.177	0.000	0.000	0.000	0.000
7	A	7	MET	0	-0.043	-0.029	15.732	0.027	0.027	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.030	-0.011	18.575	0.003	0.003	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.864	-0.928	21.869	-0.172	-0.172	0.000	0.000	0.000	0.000
10	A	10	GLY	0	-0.014	-0.011	23.790	0.013	0.013	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.884	0.951	20.149	0.237	0.237	0.000	0.000	0.000	0.000
12	A	12	THR	0	0.044	0.006	22.912	-0.009	-0.009	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.874	-0.947	21.339	-0.369	-0.369	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.898	-0.961	20.196	-0.310	-0.310	0.000	0.000	0.000	0.000
15	A	15	GLN	0	-0.003	0.004	19.641	-0.028	-0.028	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.876	0.944	16.829	0.276	0.276	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.989	1.004	15.403	0.318	0.318	0.000	0.000	0.000	0.000
18	A	18	ASN	0	0.013	-0.003	15.319	-0.055	-0.055	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.032	-0.011	12.586	-0.028	-0.028	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.030	0.010	10.336	-0.062	-0.062	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.827	-0.862	10.308	-0.722	-0.722	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.843	0.884	11.264	0.397	0.397	0.000	0.000	0.000	0.000
23	A	23	VAL	0	-0.018	0.000	7.264	0.015	0.015	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.022	-0.039	6.447	-0.280	-0.280	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.898	-0.945	7.111	-0.994	-0.994	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.001	-0.003	9.100	0.055	0.055	0.000	0.000	0.000	0.000
27	A	27	VAL	0	-0.019	-0.005	2.581	-0.585	0.074	0.452	-0.250	-0.860	-0.001
28	A	28	LYS	1	0.890	0.954	5.115	0.794	0.898	-0.001	-0.003	-0.100	0.000
29	A	29	GLU	-1	-0.968	-0.977	6.286	-0.231	-0.231	0.000	0.000	0.000	0.000
30	A	30	THR	0	-0.087	-0.047	7.840	0.182	0.182	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.086	-0.067	3.700	-0.338	0.119	0.008	-0.184	-0.280	-0.001
32	A	32	GLY	0	-0.008	0.011	5.874	0.272	0.272	0.000	0.000	0.000	0.000
33	A	33	ALA	0	-0.040	-0.004	2.310	0.008	-0.618	3.380	-1.125	-1.629	0.001
34	A	34	SER	0	-0.034	-0.049	4.133	-0.302	-0.172	0.000	-0.049	-0.081	0.000
35	A	35	GLU	-1	-0.787	-0.906	4.337	-1.903	-1.767	-0.001	-0.014	-0.121	0.000
36	A	36	GLU	-1	-0.886	-0.915	5.857	-1.291	-1.291	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.850	0.914	2.972	-0.522	0.282	0.198	-0.244	-0.757	0.000
38	A	38	ILE	0	-0.028	0.007	2.138	-10.268	-7.952	5.490	-3.129	-4.676	-0.032
39	A	39	VAL	0	-0.007	0.010	3.322	2.227	2.673	0.032	0.077	-0.555	-0.001
40	A	40	VAL	0	0.004	-0.001	5.430	-0.166	-0.166	0.000	0.000	0.000	0.000
41	A	41	PHE	0	-0.024	-0.009	7.705	0.231	0.231	0.000	0.000	0.000	0.000
42	A	42	ILE	0	0.005	0.000	11.013	0.043	0.043	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.909	-0.967	13.945	-0.193	-0.193	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.863	-0.942	16.513	-0.255	-0.255	0.000	0.000	0.000	0.000
45	A	45	MET	0	-0.067	-0.023	19.551	0.032	0.032	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.959	0.971	22.319	0.090	0.090	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.994	0.984	26.095	0.104	0.104	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.812	-0.888	28.122	-0.074	-0.074	0.000	0.000	0.000	0.000
49	A	49	HIS	0	-0.093	-0.067	25.788	0.008	0.008	0.000	0.000	0.000	0.000
50	A	50	TYR	0	0.026	0.015	22.336	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.003	0.003	25.893	0.000	0.000	0.000	0.000	0.000	0.000
52	A	52	VAL	0	0.020	0.013	25.395	0.003	0.003	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.001	0.000	27.878	0.000	0.000	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.006	0.008	30.252	0.001	0.001	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.914	0.969	31.603	0.030	0.030	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.908	0.943	29.975	0.042	0.042	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.068	0.009	26.348	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.102	-0.044	30.378	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.887	-0.926	32.726	-0.043	-0.043	0.000	0.000	0.000	0.000
60	A	60	MET	0	-0.061	-0.029	31.126	0.005	0.005	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.958	-0.963	33.778	-0.059	-0.059	0.000	0.000	0.000	0.000

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