FMO DATABASE

FMODB ID: JL529

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	OptHSide
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	105
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-842857.910731
FMO2-HF: Nuclear repulsion	800458.858238
FMO2-HF: Total energy	-42399.052493
FMO2-MP2: Total energy	-42519.410892

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.
-6.476	1.455	1.851	-4.233	-5.548	-0.003

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 : 0.048 / q_NPA : 0.032

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	1	TYR	0	0.064	0.036	3.776	-1.541	1.690	-0.016	-1.838	-1.376	0.007
4	A	2	THR	0	-0.049	-0.028	6.191	0.379	0.379	0.000	0.000	0.000	0.000
5	A	3	SER	0	0.007	-0.012	2.533	-2.606	-1.077	1.223	-1.152	-1.600	-0.015
6	A	4	ILE	0	-0.020	0.027	3.416	-0.085	0.534	0.027	-0.167	-0.480	0.000
7	A	5	THR	0	0.041	0.009	4.723	-0.560	-0.510	-0.001	-0.003	-0.045	0.000
8	A	6	LYS	1	0.844	0.901	8.133	-0.201	-0.201	0.000	0.000	0.000	0.000
9	A	7	LEU	0	-0.033	-0.006	11.114	-0.025	-0.025	0.000	0.000	0.000	0.000
10	A	8	THR	0	-0.003	-0.004	14.272	-0.053	-0.053	0.000	0.000	0.000	0.000
11	A	9	ASN	0	0.015	0.005	17.205	-0.041	-0.041	0.000	0.000	0.000	0.000
12	A	10	LEU	0	0.059	0.029	19.087	0.028	0.028	0.000	0.000	0.000	0.000
13	A	11	THR	0	-0.028	-0.012	21.153	0.005	0.005	0.000	0.000	0.000	0.000
14	A	12	GLU	-1	-0.832	-0.916	13.782	0.437	0.437	0.000	0.000	0.000	0.000
15	A	13	PHE	0	0.028	0.001	16.641	0.042	0.042	0.000	0.000	0.000	0.000
16	A	14	ARG	1	0.879	0.921	17.549	-0.147	-0.147	0.000	0.000	0.000	0.000
17	A	15	ASN	0	-0.058	-0.042	19.017	-0.022	-0.022	0.000	0.000	0.000	0.000
18	A	16	LEU	0	0.052	0.039	11.094	0.016	0.016	0.000	0.000	0.000	0.000
19	A	17	ILE	0	-0.008	-0.002	15.002	0.026	0.026	0.000	0.000	0.000	0.000
20	A	18	LYS	1	0.872	0.952	16.854	-0.214	-0.214	0.000	0.000	0.000	0.000
21	A	19	GLN	0	-0.071	-0.035	15.227	-0.031	-0.031	0.000	0.000	0.000	0.000
22	A	20	ASN	0	-0.067	-0.040	11.398	0.093	0.093	0.000	0.000	0.000	0.000
23	A	21	ASP	-1	-0.820	-0.909	14.012	0.201	0.201	0.000	0.000	0.000	0.000
24	A	22	LYS	1	0.867	0.943	12.569	-0.116	-0.116	0.000	0.000	0.000	0.000
25	A	23	LEU	0	-0.028	-0.003	11.151	0.101	0.101	0.000	0.000	0.000	0.000
26	A	24	VAL	0	-0.003	0.009	10.362	-0.123	-0.123	0.000	0.000	0.000	0.000
27	A	25	ILE	0	-0.003	0.000	10.869	0.177	0.177	0.000	0.000	0.000	0.000
28	A	26	ASP	-1	-0.860	-0.950	11.704	0.042	0.042	0.000	0.000	0.000	0.000
29	A	27	PHE	0	0.009	0.000	13.516	0.025	0.025	0.000	0.000	0.000	0.000
30	A	28	TYR	0	-0.004	-0.023	12.854	-0.042	-0.042	0.000	0.000	0.000	0.000
31	A	29	ALA	0	0.121	0.045	16.941	0.011	0.011	0.000	0.000	0.000	0.000
32	A	30	THR	0	0.032	0.009	16.362	-0.026	-0.026	0.000	0.000	0.000	0.000
33	A	31	TRP	0	-0.058	-0.045	18.388	-0.036	-0.036	0.000	0.000	0.000	0.000
34	A	32	CYS	0	0.018	0.048	16.549	-0.022	-0.022	0.000	0.000	0.000	0.000
35	A	33	GLY	0	-0.008	-0.011	19.739	-0.012	-0.012	0.000	0.000	0.000	0.000
36	A	34	PRO	0	0.034	-0.004	20.004	-0.022	-0.022	0.000	0.000	0.000	0.000
37	A	36	LYS	1	0.940	0.979	15.496	0.058	0.058	0.000	0.000	0.000	0.000
38	A	37	MET	0	-0.044	-0.017	15.547	-0.060	-0.060	0.000	0.000	0.000	0.000
39	A	38	MET	0	0.035	0.031	14.653	-0.062	-0.062	0.000	0.000	0.000	0.000
40	A	39	GLN	0	-0.016	0.023	11.089	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	40	PRO	0	0.017	-0.003	10.264	-0.145	-0.145	0.000	0.000	0.000	0.000
42	A	41	HIS	0	0.006	-0.005	10.847	-0.201	-0.201	0.000	0.000	0.000	0.000
43	A	42	LEU	0	0.052	0.035	8.540	-0.079	-0.079	0.000	0.000	0.000	0.000
44	A	43	THR	0	-0.014	-0.009	5.407	-0.060	-0.060	0.000	0.000	0.000	0.000
45	A	44	LYS	1	0.878	0.942	6.189	0.109	0.109	0.000	0.000	0.000	0.000
46	A	45	LEU	0	0.003	0.007	8.308	-0.084	-0.084	0.000	0.000	0.000	0.000
47	A	46	ILE	0	-0.025	-0.015	2.884	-1.478	-0.126	0.579	-0.693	-1.238	0.005
48	A	47	GLN	0	-0.079	-0.047	3.238	-0.301	0.755	0.040	-0.376	-0.720	0.000
49	A	48	ALA	0	-0.031	-0.004	5.084	0.271	0.365	-0.001	-0.004	-0.089	0.000
50	A	49	TYR	0	-0.059	-0.046	7.921	0.153	0.153	0.000	0.000	0.000	0.000
51	A	50	PRO	0	0.026	0.012	6.117	0.181	0.181	0.000	0.000	0.000	0.000
52	A	51	ASP	-1	-0.867	-0.919	7.125	0.143	0.143	0.000	0.000	0.000	0.000
53	A	52	VAL	0	-0.018	0.000	8.691	0.077	0.077	0.000	0.000	0.000	0.000
54	A	53	ARG	1	0.900	0.960	6.816	-1.106	-1.106	0.000	0.000	0.000	0.000
55	A	54	PHE	0	0.033	0.004	5.891	-0.295	-0.295	0.000	0.000	0.000	0.000
56	A	55	VAL	0	-0.046	-0.026	6.633	0.662	0.662	0.000	0.000	0.000	0.000
57	A	56	LYS	1	0.841	0.926	7.950	-0.422	-0.422	0.000	0.000	0.000	0.000
58	A	57	CYS	0	-0.035	-0.018	11.260	0.005	0.005	0.000	0.000	0.000	0.000
59	A	58	ASP	-1	-0.826	-0.905	14.683	0.054	0.054	0.000	0.000	0.000	0.000
60	A	59	VAL	0	0.041	-0.005	16.843	0.004	0.004	0.000	0.000	0.000	0.000
61	A	60	ASP	-1	-0.873	-0.924	20.250	0.041	0.041	0.000	0.000	0.000	0.000
62	A	61	GLU	-1	-0.884	-0.915	16.870	0.163	0.163	0.000	0.000	0.000	0.000
63	A	62	SER	0	-0.032	-0.025	18.956	0.015	0.015	0.000	0.000	0.000	0.000
64	A	63	PRO	0	0.027	0.017	20.897	0.008	0.008	0.000	0.000	0.000	0.000
65	A	64	ASP	-1	-0.868	-0.945	22.892	0.148	0.148	0.000	0.000	0.000	0.000
66	A	65	ILE	0	0.006	-0.007	18.265	0.002	0.002	0.000	0.000	0.000	0.000
67	A	66	ALA	0	-0.014	-0.001	21.364	0.002	0.002	0.000	0.000	0.000	0.000
68	A	67	LYS	1	0.831	0.895	22.165	-0.080	-0.080	0.000	0.000	0.000	0.000
69	A	68	GLU	-1	-0.792	-0.881	23.228	0.149	0.149	0.000	0.000	0.000	0.000
70	A	69	CYS	0	-0.046	-0.008	20.699	0.006	0.006	0.000	0.000	0.000	0.000
71	A	70	GLU	-1	-0.849	-0.900	23.179	0.063	0.063	0.000	0.000	0.000	0.000
72	A	71	VAL	0	-0.089	-0.044	20.620	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	72	THR	0	0.009	0.009	23.869	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	73	ALA	0	-0.006	-0.005	24.400	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	74	MET	0	0.015	0.038	20.725	0.017	0.017	0.000	0.000	0.000	0.000
76	A	75	PRO	0	-0.001	-0.021	16.893	-0.022	-0.022	0.000	0.000	0.000	0.000
77	A	76	THR	0	-0.052	-0.043	18.321	-0.019	-0.019	0.000	0.000	0.000	0.000
78	A	77	PHE	0	0.012	0.004	13.249	0.021	0.021	0.000	0.000	0.000	0.000
79	A	78	VAL	0	-0.006	-0.006	16.110	-0.035	-0.035	0.000	0.000	0.000	0.000
80	A	79	LEU	0	0.005	0.001	14.832	0.055	0.055	0.000	0.000	0.000	0.000
81	A	80	GLY	0	0.012	-0.001	15.647	-0.023	-0.023	0.000	0.000	0.000	0.000
82	A	81	LYS	1	0.903	0.941	16.164	-0.071	-0.071	0.000	0.000	0.000	0.000
83	A	82	ASP	-1	-0.918	-0.974	18.088	0.114	0.114	0.000	0.000	0.000	0.000
84	A	83	GLY	0	-0.005	0.011	18.204	-0.013	-0.013	0.000	0.000	0.000	0.000
85	A	84	GLN	0	-0.031	-0.015	19.612	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	85	LEU	0	-0.021	-0.023	17.751	0.010	0.010	0.000	0.000	0.000	0.000
87	A	86	ILE	0	-0.007	-0.005	19.685	-0.018	-0.018	0.000	0.000	0.000	0.000
88	A	87	GLY	0	-0.001	0.002	20.668	-0.020	-0.020	0.000	0.000	0.000	0.000
89	A	88	LYS	1	0.855	0.926	20.011	-0.068	-0.068	0.000	0.000	0.000	0.000
90	A	89	ILE	0	-0.002	0.016	17.837	-0.019	-0.019	0.000	0.000	0.000	0.000
91	A	90	ILE	0	0.002	0.001	19.508	0.012	0.012	0.000	0.000	0.000	0.000
92	A	91	GLY	0	0.037	0.021	21.069	-0.014	-0.014	0.000	0.000	0.000	0.000
93	A	92	ALA	0	-0.001	-0.022	19.019	0.001	0.001	0.000	0.000	0.000	0.000
94	A	93	ASN	0	0.011	0.000	19.601	-0.030	-0.030	0.000	0.000	0.000	0.000
95	A	94	PRO	0	0.056	0.007	16.391	0.014	0.014	0.000	0.000	0.000	0.000
96	A	95	THR	0	0.000	0.016	17.295	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	96	ALA	0	-0.004	-0.009	19.686	0.005	0.005	0.000	0.000	0.000	0.000
98	A	97	LEU	0	-0.002	0.008	13.279	0.011	0.011	0.000	0.000	0.000	0.000
99	A	98	GLU	-1	-0.785	-0.881	14.267	-0.231	-0.231	0.000	0.000	0.000	0.000
100	A	99	LYS	1	0.941	0.972	16.206	0.046	0.046	0.000	0.000	0.000	0.000
101	A	100	GLY	0	0.039	0.015	18.561	0.008	0.008	0.000	0.000	0.000	0.000
102	A	101	ILE	0	-0.001	-0.013	11.803	0.022	0.022	0.000	0.000	0.000	0.000
103	A	102	LYS	1	0.796	0.895	15.312	0.201	0.201	0.000	0.000	0.000	0.000
104	A	103	ASP	-1	-0.933	-0.953	17.173	-0.019	-0.019	0.000	0.000	0.000	0.000
105	A	104	LEU	0	-0.094	-0.022	14.047	0.030	0.030	0.000	0.000	0.000	0.000

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