FMO DATABASE

FMODB ID: QV7MY

Calculation Name: 2CO5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2CO5

Chain ID: A

ChEMBL ID:

UniProt ID: Q6Q0J9

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	92
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-717732.599277
FMO2-HF: Nuclear repulsion	679441.288137
FMO2-HF: Total energy	-38291.31114
FMO2-MP2: Total energy	-38403.986941

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:5:LYS)

Summations of interaction energy for fragment #1(A:5: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.
-24.575	-20.363	0.208	-2.187	-2.232	-0.002

Interaction energy analysis for fragmet #1(A:5:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.982 / q_NPA : 0.992

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	7	MET	0	0.028	0.008	2.892	-6.848	-2.741	0.209	-2.183	-2.133	-0.002
4	A	8	ARG	1	1.021	1.005	5.596	28.947	28.947	0.000	0.000	0.000	0.000
5	A	9	ILE	0	0.029	0.012	6.216	1.166	1.166	0.000	0.000	0.000	0.000
6	A	10	ASN	0	0.027	-0.002	7.134	3.427	3.427	0.000	0.000	0.000	0.000
7	A	11	TYR	0	0.031	0.019	6.914	0.904	0.904	0.000	0.000	0.000	0.000
8	A	12	TYR	0	0.021	0.010	8.866	1.929	1.929	0.000	0.000	0.000	0.000
9	A	13	ILE	0	0.020	0.012	11.907	1.379	1.379	0.000	0.000	0.000	0.000
10	A	14	ILE	0	0.022	0.009	9.907	1.261	1.261	0.000	0.000	0.000	0.000
11	A	15	LEU	0	0.015	0.007	11.549	1.173	1.173	0.000	0.000	0.000	0.000
12	A	16	LYS	1	0.900	0.971	14.681	16.055	16.055	0.000	0.000	0.000	0.000
13	A	17	VAL	0	0.012	-0.001	16.940	1.022	1.022	0.000	0.000	0.000	0.000
14	A	18	LEU	0	0.006	0.009	15.385	0.813	0.813	0.000	0.000	0.000	0.000
15	A	19	VAL	0	0.026	0.022	18.553	0.788	0.788	0.000	0.000	0.000	0.000
16	A	20	ILE	0	-0.063	-0.038	20.788	0.748	0.748	0.000	0.000	0.000	0.000
17	A	21	ASN	0	-0.129	-0.073	21.789	1.139	1.139	0.000	0.000	0.000	0.000
18	A	22	GLY	0	0.034	0.027	23.986	0.207	0.207	0.000	0.000	0.000	0.000
19	A	23	SER	0	-0.033	-0.026	20.779	0.016	0.016	0.000	0.000	0.000	0.000
20	A	24	ARG	1	0.918	0.965	21.288	11.256	11.256	0.000	0.000	0.000	0.000
21	A	25	LEU	0	-0.031	-0.010	19.187	0.280	0.280	0.000	0.000	0.000	0.000
22	A	26	GLU	-1	-0.771	-0.870	20.780	-12.299	-12.299	0.000	0.000	0.000	0.000
23	A	27	LYS	1	0.830	0.904	13.727	18.650	18.650	0.000	0.000	0.000	0.000
24	A	28	LYS	1	0.881	0.921	18.150	11.273	11.273	0.000	0.000	0.000	0.000
25	A	29	ARG	1	0.855	0.927	20.538	11.943	11.943	0.000	0.000	0.000	0.000
26	A	30	LEU	0	0.026	0.023	13.857	0.135	0.135	0.000	0.000	0.000	0.000
27	A	31	ARG	1	0.856	0.896	16.478	15.473	15.473	0.000	0.000	0.000	0.000
28	A	32	SER	0	0.034	0.005	17.830	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	33	GLU	-1	-0.748	-0.844	20.461	-11.661	-11.661	0.000	0.000	0.000	0.000
30	A	34	ILE	0	-0.003	-0.002	14.667	0.158	0.158	0.000	0.000	0.000	0.000
31	A	35	LEU	0	0.001	0.015	19.009	0.165	0.165	0.000	0.000	0.000	0.000
32	A	36	LYS	1	0.843	0.910	21.229	11.629	11.629	0.000	0.000	0.000	0.000
33	A	37	ARG	1	0.781	0.881	21.453	12.418	12.418	0.000	0.000	0.000	0.000
34	A	38	PHE	0	-0.060	-0.045	18.311	0.109	0.109	0.000	0.000	0.000	0.000
35	A	39	ASP	-1	-0.893	-0.920	21.210	-12.203	-12.203	0.000	0.000	0.000	0.000
36	A	40	ILE	0	-0.045	-0.022	15.431	-0.475	-0.475	0.000	0.000	0.000	0.000
37	A	41	ASP	-1	-0.830	-0.898	17.923	-15.253	-15.253	0.000	0.000	0.000	0.000
38	A	42	ILE	0	-0.041	-0.017	11.426	-0.974	-0.974	0.000	0.000	0.000	0.000
39	A	43	SER	0	0.038	0.015	11.897	0.666	0.666	0.000	0.000	0.000	0.000
40	A	44	ASP	-1	-0.784	-0.901	12.178	-17.646	-17.646	0.000	0.000	0.000	0.000
41	A	45	GLY	0	-0.010	0.001	10.564	-0.746	-0.746	0.000	0.000	0.000	0.000
42	A	46	VAL	0	-0.049	-0.026	7.146	-2.247	-2.247	0.000	0.000	0.000	0.000
43	A	47	LEU	0	0.020	-0.010	7.991	-1.972	-1.972	0.000	0.000	0.000	0.000
44	A	48	TYR	0	0.000	-0.003	10.077	-0.572	-0.572	0.000	0.000	0.000	0.000
45	A	49	PRO	0	0.044	0.027	6.254	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	50	LEU	0	-0.042	-0.006	4.770	-2.650	-2.545	-0.001	-0.004	-0.099	0.000
47	A	51	ILE	0	-0.006	-0.011	6.868	-0.573	-0.573	0.000	0.000	0.000	0.000
48	A	52	ASP	-1	-0.844	-0.927	9.917	-21.415	-21.415	0.000	0.000	0.000	0.000
49	A	53	SER	0	-0.020	-0.003	5.965	-2.752	-2.752	0.000	0.000	0.000	0.000
50	A	54	LEU	0	-0.025	-0.023	7.769	-0.306	-0.306	0.000	0.000	0.000	0.000
51	A	55	ILE	0	-0.042	-0.013	9.701	1.670	1.670	0.000	0.000	0.000	0.000
52	A	56	ASP	-1	-0.941	-0.960	9.561	-26.137	-26.137	0.000	0.000	0.000	0.000
53	A	57	ASP	-1	-0.886	-0.944	7.237	-32.827	-32.827	0.000	0.000	0.000	0.000
54	A	58	LYS	1	0.925	0.972	10.209	19.401	19.401	0.000	0.000	0.000	0.000
55	A	59	ILE	0	-0.007	0.025	9.063	1.547	1.547	0.000	0.000	0.000	0.000
56	A	60	LEU	0	-0.006	-0.013	12.743	1.353	1.353	0.000	0.000	0.000	0.000
57	A	61	ARG	1	0.805	0.881	15.077	13.198	13.198	0.000	0.000	0.000	0.000
58	A	62	GLU	-1	-0.757	-0.880	16.289	-17.351	-17.351	0.000	0.000	0.000	0.000
59	A	63	GLU	-1	-0.837	-0.876	19.038	-11.896	-11.896	0.000	0.000	0.000	0.000
60	A	64	GLU	-1	-0.859	-0.957	22.597	-13.078	-13.078	0.000	0.000	0.000	0.000
61	A	65	ALA	0	-0.005	-0.006	24.325	0.350	0.350	0.000	0.000	0.000	0.000
62	A	66	PRO	0	-0.065	0.014	26.377	-0.238	-0.238	0.000	0.000	0.000	0.000
63	A	67	ASP	-1	-0.898	-0.958	27.885	-10.486	-10.486	0.000	0.000	0.000	0.000
64	A	68	GLY	0	-0.010	-0.031	24.152	-0.191	-0.191	0.000	0.000	0.000	0.000
65	A	69	LYS	1	0.888	0.958	18.355	15.369	15.369	0.000	0.000	0.000	0.000
66	A	70	VAL	0	-0.038	-0.013	21.409	-0.083	-0.083	0.000	0.000	0.000	0.000
67	A	71	LEU	0	0.001	-0.004	14.897	-0.381	-0.381	0.000	0.000	0.000	0.000
68	A	72	PHE	0	0.000	-0.020	18.660	0.789	0.789	0.000	0.000	0.000	0.000
69	A	73	LEU	0	-0.025	0.004	15.584	-0.966	-0.966	0.000	0.000	0.000	0.000
70	A	74	THR	0	-0.039	-0.031	16.066	0.960	0.960	0.000	0.000	0.000	0.000
71	A	75	GLU	-1	-0.869	-0.940	18.605	-13.036	-13.036	0.000	0.000	0.000	0.000
72	A	76	LYS	1	0.811	0.909	10.639	24.756	24.756	0.000	0.000	0.000	0.000
73	A	77	GLY	0	0.028	-0.001	14.157	-0.751	-0.751	0.000	0.000	0.000	0.000
74	A	78	MET	0	-0.043	-0.023	15.225	-0.591	-0.591	0.000	0.000	0.000	0.000
75	A	79	LYS	1	0.848	0.915	15.390	18.559	18.559	0.000	0.000	0.000	0.000
76	A	80	GLU	-1	-0.833	-0.927	11.156	-21.926	-21.926	0.000	0.000	0.000	0.000
77	A	81	PHE	0	-0.040	-0.024	14.134	-0.671	-0.671	0.000	0.000	0.000	0.000
78	A	82	GLU	-1	-0.866	-0.941	15.618	-14.035	-14.035	0.000	0.000	0.000	0.000
79	A	83	GLU	-1	-0.868	-0.913	15.445	-17.828	-17.828	0.000	0.000	0.000	0.000
80	A	84	LEU	0	-0.062	-0.026	10.469	-0.194	-0.194	0.000	0.000	0.000	0.000
81	A	85	HIS	0	0.009	-0.002	14.351	-0.157	-0.157	0.000	0.000	0.000	0.000
82	A	86	GLU	-1	-0.807	-0.892	17.385	-12.455	-12.455	0.000	0.000	0.000	0.000
83	A	87	PHE	0	-0.047	-0.014	13.429	0.154	0.154	0.000	0.000	0.000	0.000
84	A	88	PHE	0	-0.024	-0.041	11.162	-0.091	-0.091	0.000	0.000	0.000	0.000
85	A	89	LYS	1	0.859	0.920	17.119	13.290	13.290	0.000	0.000	0.000	0.000
86	A	90	LYS	1	0.912	0.968	20.655	13.693	13.693	0.000	0.000	0.000	0.000
87	A	91	ILE	0	-0.091	-0.047	16.575	0.504	0.504	0.000	0.000	0.000	0.000
88	A	92	VAL	0	-0.008	-0.005	18.491	0.403	0.403	0.000	0.000	0.000	0.000
89	A	93	CYS	0	-0.079	-0.027	21.505	0.268	0.268	0.000	0.000	0.000	0.000
90	A	94	HIS	0	-0.006	-0.012	24.472	-0.087	-0.087	0.000	0.000	0.000	0.000
91	A	95	HIS	0	0.009	0.019	24.634	0.068	0.068	0.000	0.000	0.000	0.000
92	A	96	HIS	0	0.059	0.036	26.546	0.028	0.028	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:LYS)