FMO DATABASE

FMODB ID: N9Y2Q

Calculation Name: 2OE0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2OE0

Chain ID: A

ChEMBL ID:

UniProt ID: P25372

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	106
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-841897.099875
FMO2-HF: Nuclear repulsion	799498.673018
FMO2-HF: Total energy	-42398.426857
FMO2-MP2: Total energy	-42518.806401

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:SER)

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

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.
-0.342	-0.271	11.735	-5.534	-6.27	-0.02

Interaction energy analysis for fragmet #1(A:-1:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.020 / q_NPA : -0.012

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

Sort

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	1	TYR	0	0.092	0.042	3.680	0.521	2.923	-0.013	-1.346	-1.044	-0.001
4	A	2	THR	0	-0.059	-0.036	6.107	0.553	0.553	0.000	0.000	0.000	0.000
5	A	3	SER	0	0.021	-0.006	1.768	0.739	-4.962	11.387	-2.957	-2.728	-0.020
6	A	4	ILE	0	-0.040	0.020	3.383	0.043	0.884	0.056	-0.282	-0.614	0.000
7	A	5	THR	0	0.037	0.013	4.787	-1.087	-1.023	-0.001	-0.004	-0.059	0.000
8	A	6	LYS	1	0.867	0.929	8.230	-0.559	-0.559	0.000	0.000	0.000	0.000
9	A	7	LEU	0	-0.035	-0.010	11.170	-0.069	-0.069	0.000	0.000	0.000	0.000
10	A	8	THR	0	0.018	0.017	14.353	-0.097	-0.097	0.000	0.000	0.000	0.000
11	A	9	ASN	0	0.031	0.013	17.273	-0.079	-0.079	0.000	0.000	0.000	0.000
12	A	10	LEU	0	0.076	0.035	19.078	0.053	0.053	0.000	0.000	0.000	0.000
13	A	11	THR	0	-0.042	-0.020	20.937	0.006	0.006	0.000	0.000	0.000	0.000
14	A	12	GLU	-1	-0.859	-0.937	13.826	0.911	0.911	0.000	0.000	0.000	0.000
15	A	13	PHE	0	0.020	0.002	16.466	0.077	0.077	0.000	0.000	0.000	0.000
16	A	14	ARG	1	0.919	0.959	17.416	-0.319	-0.319	0.000	0.000	0.000	0.000
17	A	15	ASN	0	-0.107	-0.065	18.755	-0.035	-0.035	0.000	0.000	0.000	0.000
18	A	16	LEU	0	0.038	0.034	11.103	0.027	0.027	0.000	0.000	0.000	0.000
19	A	17	ILE	0	-0.010	0.004	14.940	0.052	0.052	0.000	0.000	0.000	0.000
20	A	18	LYS	1	0.925	0.972	16.818	-0.409	-0.409	0.000	0.000	0.000	0.000
21	A	19	GLN	0	-0.068	-0.034	14.668	-0.100	-0.100	0.000	0.000	0.000	0.000
22	A	20	ASN	0	-0.071	-0.038	11.543	0.146	0.146	0.000	0.000	0.000	0.000
23	A	21	ASP	-1	-0.858	-0.925	14.326	0.526	0.526	0.000	0.000	0.000	0.000
24	A	22	LYS	1	0.889	0.944	12.705	-0.470	-0.470	0.000	0.000	0.000	0.000
25	A	23	LEU	0	-0.027	-0.005	10.997	0.184	0.184	0.000	0.000	0.000	0.000
26	A	24	VAL	0	0.004	0.012	10.626	-0.203	-0.203	0.000	0.000	0.000	0.000
27	A	25	ILE	0	-0.013	-0.007	10.951	0.278	0.278	0.000	0.000	0.000	0.000
28	A	26	ASP	-1	-0.858	-0.942	11.674	0.319	0.319	0.000	0.000	0.000	0.000
29	A	27	PHE	0	-0.021	-0.020	13.547	0.061	0.061	0.000	0.000	0.000	0.000
30	A	28	TYR	0	0.073	0.006	12.888	-0.020	-0.020	0.000	0.000	0.000	0.000
31	A	29	ALA	0	0.112	0.044	16.912	0.018	0.018	0.000	0.000	0.000	0.000
32	A	30	THR	0	-0.012	-0.005	16.189	-0.039	-0.039	0.000	0.000	0.000	0.000
33	A	31	TRP	0	-0.112	-0.068	18.311	-0.054	-0.054	0.000	0.000	0.000	0.000
34	A	32	CYS	-1	-0.893	-0.894	20.030	0.095	0.095	0.000	0.000	0.000	0.000
35	A	33	GLY	0	-0.016	-0.019	19.646	-0.011	-0.011	0.000	0.000	0.000	0.000
36	A	34	PRO	0	-0.001	-0.033	19.896	-0.031	-0.031	0.000	0.000	0.000	0.000
37	A	35	CYS	-1	-0.799	-0.858	16.452	0.152	0.152	0.000	0.000	0.000	0.000
38	A	36	LYS	1	0.843	0.933	15.403	-0.016	-0.016	0.000	0.000	0.000	0.000
39	A	37	MET	0	-0.089	-0.032	15.423	-0.071	-0.071	0.000	0.000	0.000	0.000
40	A	38	MET	0	0.038	0.025	14.660	-0.097	-0.097	0.000	0.000	0.000	0.000
41	A	39	GLN	0	-0.006	0.021	10.978	0.048	0.048	0.000	0.000	0.000	0.000
42	A	40	PRO	0	-0.030	-0.028	10.203	-0.166	-0.166	0.000	0.000	0.000	0.000
43	A	41	HIS	0	-0.015	-0.017	10.633	-0.223	-0.223	0.000	0.000	0.000	0.000
44	A	42	LEU	0	0.041	0.032	8.471	-0.069	-0.069	0.000	0.000	0.000	0.000
45	A	43	THR	0	-0.014	-0.008	5.235	-0.023	-0.023	0.000	0.000	0.000	0.000
46	A	44	LYS	1	0.919	0.963	5.895	0.138	0.138	0.000	0.000	0.000	0.000
47	A	45	LEU	0	0.019	0.016	8.145	-0.033	-0.033	0.000	0.000	0.000	0.000
48	A	46	ILE	0	-0.022	-0.011	3.111	-1.338	-0.058	0.188	-0.569	-0.898	0.003
49	A	47	GLN	0	-0.078	-0.047	2.738	0.616	1.718	0.119	-0.373	-0.848	-0.002
50	A	48	ALA	0	-0.034	-0.004	5.064	0.200	0.283	-0.001	-0.003	-0.079	0.000
51	A	49	TYR	0	-0.085	-0.065	8.291	0.062	0.062	0.000	0.000	0.000	0.000
52	A	50	PRO	0	0.021	0.012	6.394	0.302	0.302	0.000	0.000	0.000	0.000
53	A	51	ASP	-1	-0.868	-0.919	7.418	0.617	0.617	0.000	0.000	0.000	0.000
54	A	52	VAL	0	-0.019	-0.001	8.894	-0.023	-0.023	0.000	0.000	0.000	0.000
55	A	53	ARG	1	0.904	0.951	6.640	-2.122	-2.122	0.000	0.000	0.000	0.000
56	A	54	PHE	0	0.043	0.010	6.053	-0.488	-0.488	0.000	0.000	0.000	0.000
57	A	55	VAL	0	-0.055	-0.031	6.592	1.024	1.024	0.000	0.000	0.000	0.000
58	A	56	LYS	1	0.866	0.944	8.226	-1.166	-1.166	0.000	0.000	0.000	0.000
59	A	57	CYS	0	-0.043	-0.021	11.293	0.013	0.013	0.000	0.000	0.000	0.000
60	A	58	ASP	-1	-0.826	-0.901	14.713	0.250	0.250	0.000	0.000	0.000	0.000
61	A	59	VAL	0	0.044	-0.004	16.840	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	60	ASP	-1	-0.876	-0.927	20.255	0.160	0.160	0.000	0.000	0.000	0.000
63	A	61	GLU	-1	-0.905	-0.940	17.174	0.415	0.415	0.000	0.000	0.000	0.000
64	A	62	SER	0	-0.039	-0.028	18.897	0.020	0.020	0.000	0.000	0.000	0.000
65	A	63	PRO	0	0.035	0.022	20.932	0.015	0.015	0.000	0.000	0.000	0.000
66	A	64	ASP	-1	-0.892	-0.960	23.064	0.323	0.323	0.000	0.000	0.000	0.000
67	A	65	ILE	0	-0.002	-0.008	18.236	0.002	0.002	0.000	0.000	0.000	0.000
68	A	66	ALA	0	0.008	0.010	21.454	0.006	0.006	0.000	0.000	0.000	0.000
69	A	67	LYS	1	0.853	0.933	22.209	-0.201	-0.201	0.000	0.000	0.000	0.000
70	A	68	GLU	-1	-0.852	-0.924	23.048	0.320	0.320	0.000	0.000	0.000	0.000
71	A	69	CYS	0	-0.058	-0.018	20.697	0.011	0.011	0.000	0.000	0.000	0.000
72	A	70	GLU	-1	-0.913	-0.968	23.153	0.179	0.179	0.000	0.000	0.000	0.000
73	A	71	VAL	0	-0.076	-0.036	20.531	-0.013	-0.013	0.000	0.000	0.000	0.000
74	A	72	THR	0	-0.019	-0.009	23.859	-0.011	-0.011	0.000	0.000	0.000	0.000
75	A	73	ALA	0	-0.018	-0.013	24.387	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	74	MET	0	0.089	0.050	20.688	0.043	0.043	0.000	0.000	0.000	0.000
77	A	75	PRO	0	0.117	0.030	16.944	-0.034	-0.034	0.000	0.000	0.000	0.000
78	A	76	THR	0	-0.069	-0.066	18.302	-0.042	-0.042	0.000	0.000	0.000	0.000
79	A	77	PHE	0	-0.019	-0.009	13.305	0.056	0.056	0.000	0.000	0.000	0.000
80	A	78	VAL	0	-0.015	-0.012	16.199	-0.068	-0.068	0.000	0.000	0.000	0.000
81	A	79	LEU	0	-0.005	-0.007	15.022	0.097	0.097	0.000	0.000	0.000	0.000
82	A	80	GLY	0	0.013	0.003	15.812	-0.054	-0.054	0.000	0.000	0.000	0.000
83	A	81	LYS	1	0.939	0.967	16.223	-0.225	-0.225	0.000	0.000	0.000	0.000
84	A	82	ASP	-1	-0.932	-0.980	18.179	0.309	0.309	0.000	0.000	0.000	0.000
85	A	83	GLY	0	-0.013	0.005	18.238	-0.033	-0.033	0.000	0.000	0.000	0.000
86	A	84	GLN	0	-0.032	-0.018	19.620	-0.028	-0.028	0.000	0.000	0.000	0.000
87	A	85	LEU	0	-0.013	-0.018	17.741	0.028	0.028	0.000	0.000	0.000	0.000
88	A	86	ILE	0	-0.025	-0.014	19.827	-0.039	-0.039	0.000	0.000	0.000	0.000
89	A	87	GLY	0	-0.006	-0.001	20.836	-0.040	-0.040	0.000	0.000	0.000	0.000
90	A	88	LYS	1	0.884	0.952	20.182	-0.215	-0.215	0.000	0.000	0.000	0.000
91	A	89	ILE	0	-0.017	0.010	17.766	-0.035	-0.035	0.000	0.000	0.000	0.000
92	A	90	ILE	0	0.000	0.000	19.692	0.024	0.024	0.000	0.000	0.000	0.000
93	A	91	GLY	0	0.037	0.023	21.222	-0.028	-0.028	0.000	0.000	0.000	0.000
94	A	92	ALA	0	0.030	-0.002	19.071	0.015	0.015	0.000	0.000	0.000	0.000
95	A	93	ASN	0	-0.009	-0.016	19.853	-0.053	-0.053	0.000	0.000	0.000	0.000
96	A	94	PRO	0	0.064	0.015	16.415	0.030	0.030	0.000	0.000	0.000	0.000
97	A	95	THR	0	-0.010	0.009	17.376	0.002	0.002	0.000	0.000	0.000	0.000
98	A	96	ALA	0	-0.018	-0.018	19.853	0.011	0.011	0.000	0.000	0.000	0.000
99	A	97	LEU	0	0.013	0.011	13.448	0.018	0.018	0.000	0.000	0.000	0.000
100	A	98	GLU	-1	-0.848	-0.905	14.823	-0.115	-0.115	0.000	0.000	0.000	0.000
101	A	99	LYS	1	0.927	0.959	16.401	-0.037	-0.037	0.000	0.000	0.000	0.000
102	A	100	GLY	0	0.043	0.017	18.765	0.007	0.007	0.000	0.000	0.000	0.000
103	A	101	ILE	0	0.007	-0.006	12.043	0.033	0.033	0.000	0.000	0.000	0.000
104	A	102	LYS	1	0.880	0.938	15.438	0.069	0.069	0.000	0.000	0.000	0.000
105	A	103	ASP	-1	-0.947	-0.953	17.361	0.119	0.119	0.000	0.000	0.000	0.000
106	A	104	LEU	0	-0.101	-0.038	14.154	0.015	0.015	0.000	0.000	0.000	0.000

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