FMO DATABASE

FMODB ID: LNLL9

Calculation Name: 3CUO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CUO

Chain ID: A

ChEMBL ID:

UniProt ID: P77295

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	98
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-634152.095015
FMO2-HF: Nuclear repulsion	596408.585733
FMO2-HF: Total energy	-37743.509282
FMO2-MP2: Total energy	-37850.157534

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:MET)

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

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.
-5.492	1.757	2.207	-3.291	-6.161	-0.003

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.060 / q_NPA : 0.035

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	3	GLU	-1	-0.858	-0.932	2.956	-7.482	-3.895	0.190	-1.696	-2.080	-0.002
4	A	4	LEU	0	-0.031	-0.011	2.437	-0.482	1.431	1.838	-0.945	-2.805	-0.001
5	A	5	ALA	0	-0.012	-0.015	2.755	-0.070	1.278	0.176	-0.602	-0.921	0.000
6	A	6	GLN	0	-0.053	-0.026	4.024	0.878	1.103	0.004	-0.039	-0.189	0.000
7	A	7	LEU	0	0.020	0.008	7.249	0.534	0.534	0.000	0.000	0.000	0.000
8	A	8	GLN	0	0.006	0.009	4.095	0.521	0.697	-0.001	-0.009	-0.166	0.000
9	A	9	ALA	0	-0.013	-0.008	8.167	0.266	0.266	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.019	0.003	10.856	0.099	0.099	0.000	0.000	0.000	0.000
11	A	11	ALA	0	-0.030	-0.009	10.781	0.097	0.097	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.892	-0.938	12.811	-0.079	-0.079	0.000	0.000	0.000	0.000
13	A	13	GLN	0	0.005	-0.006	16.039	-0.010	-0.010	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.007	-0.003	14.248	0.032	0.032	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.020	0.003	15.970	0.043	0.043	0.000	0.000	0.000	0.000
16	A	16	ALA	0	-0.001	0.001	17.294	0.040	0.040	0.000	0.000	0.000	0.000
17	A	17	LEU	0	0.019	0.020	18.629	0.020	0.020	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.004	-0.008	15.430	0.025	0.025	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.961	0.983	19.947	0.024	0.024	0.000	0.000	0.000	0.000
20	A	20	ALA	0	-0.017	0.015	22.386	0.018	0.018	0.000	0.000	0.000	0.000
21	A	21	MET	0	0.000	-0.001	22.810	0.000	0.000	0.000	0.000	0.000	0.000
22	A	22	SER	0	-0.072	-0.021	22.622	0.014	0.014	0.000	0.000	0.000	0.000
23	A	23	HIS	0	0.026	-0.006	24.592	0.013	0.013	0.000	0.000	0.000	0.000
24	A	24	PRO	0	0.067	0.027	28.321	-0.010	-0.010	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.929	0.962	29.825	0.001	0.001	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.876	0.921	28.169	0.053	0.053	0.000	0.000	0.000	0.000
27	A	27	LEU	0	0.058	0.038	24.644	-0.010	-0.010	0.000	0.000	0.000	0.000
28	A	28	LEU	0	0.005	0.012	28.769	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	29	ILE	0	-0.014	-0.006	32.213	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.006	0.003	26.827	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	31	CYS	0	-0.013	-0.016	29.167	-0.009	-0.009	0.000	0.000	0.000	0.000
32	A	32	MET	0	-0.029	-0.014	31.032	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.013	-0.012	32.415	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	34	SER	0	-0.027	-0.006	29.879	-0.012	-0.012	0.000	0.000	0.000	0.000
35	A	35	GLY	0	-0.021	-0.006	31.934	0.007	0.007	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.048	-0.013	34.270	0.004	0.004	0.000	0.000	0.000	0.000
37	A	37	PRO	0	0.010	0.010	35.919	0.005	0.005	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.016	-0.008	37.236	0.005	0.005	0.000	0.000	0.000	0.000
39	A	39	THR	0	0.043	0.015	38.209	0.008	0.008	0.000	0.000	0.000	0.000
40	A	40	SER	0	-0.001	-0.011	39.826	0.001	0.001	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.065	0.008	40.558	0.000	0.000	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.011	0.012	41.625	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.809	-0.878	41.353	-0.050	-0.050	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.046	0.015	36.247	0.002	0.002	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.093	-0.051	39.298	0.003	0.003	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.834	0.897	41.495	0.046	0.046	0.000	0.000	0.000	0.000
47	A	47	ILE	0	0.007	0.013	37.186	0.003	0.003	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.058	-0.027	35.516	0.004	0.004	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.014	0.006	37.892	0.005	0.005	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.059	-0.018	36.010	0.005	0.005	0.000	0.000	0.000	0.000
51	A	51	SER	0	0.087	0.044	40.623	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.080	0.031	41.851	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	53	SER	0	0.017	0.004	42.418	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.020	0.008	38.844	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	55	THR	0	0.005	0.002	37.756	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	56	SER	0	0.029	0.005	37.475	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	57	GLN	0	-0.036	0.001	37.220	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	58	HIS	0	0.013	0.018	32.630	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.005	0.000	33.301	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	60	ALA	0	-0.013	0.000	34.267	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.967	0.961	31.569	0.024	0.024	0.000	0.000	0.000	0.000
62	A	62	MET	0	0.004	0.009	29.132	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.818	0.904	29.825	0.072	0.072	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.885	-0.934	31.339	-0.091	-0.091	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.908	-0.942	26.212	-0.106	-0.106	0.000	0.000	0.000	0.000
66	A	66	GLY	0	-0.036	-0.010	26.247	-0.019	-0.019	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.038	-0.028	24.583	-0.015	-0.015	0.000	0.000	0.000	0.000
68	A	68	ILE	0	-0.013	-0.005	27.756	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.824	-0.899	31.375	-0.138	-0.138	0.000	0.000	0.000	0.000
70	A	70	SER	0	-0.012	-0.027	34.383	0.007	0.007	0.000	0.000	0.000	0.000
71	A	71	GLN	0	-0.013	0.001	38.066	0.001	0.001	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.942	0.966	41.396	0.065	0.065	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.772	-0.872	44.584	-0.065	-0.065	0.000	0.000	0.000	0.000
74	A	74	ALA	0	-0.035	-0.032	48.292	0.002	0.002	0.000	0.000	0.000	0.000
75	A	75	GLN	0	-0.015	0.003	50.372	0.004	0.004	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.880	0.934	45.816	0.067	0.067	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.021	-0.010	40.857	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.089	-0.026	41.261	0.004	0.004	0.000	0.000	0.000	0.000
79	A	79	TYR	0	0.032	0.004	35.924	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.007	0.009	34.889	0.001	0.001	0.000	0.000	0.000	0.000
81	A	81	ILE	0	0.016	0.005	28.213	0.001	0.001	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.870	0.944	29.154	0.164	0.164	0.000	0.000	0.000	0.000
83	A	83	ASN	0	0.022	0.011	22.400	-0.031	-0.031	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.869	-0.947	24.684	-0.250	-0.250	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.017	0.004	19.934	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.004	-0.001	21.325	0.005	0.005	0.000	0.000	0.000	0.000
87	A	87	ASN	0	0.031	0.011	23.906	0.026	0.026	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.002	0.009	19.693	0.011	0.011	0.000	0.000	0.000	0.000
89	A	89	ILE	0	0.025	0.013	18.468	0.005	0.005	0.000	0.000	0.000	0.000
90	A	90	ILE	0	0.023	-0.005	20.701	0.023	0.023	0.000	0.000	0.000	0.000
91	A	91	ALA	0	-0.029	-0.014	22.849	0.020	0.020	0.000	0.000	0.000	0.000
92	A	92	THR	0	0.004	-0.003	17.187	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.027	-0.015	20.602	0.025	0.025	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.909	0.952	22.420	0.155	0.155	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.005	0.001	21.321	0.026	0.026	0.000	0.000	0.000	0.000
96	A	96	VAL	0	-0.051	-0.011	18.979	0.010	0.010	0.000	0.000	0.000	0.000
97	A	97	TYR	0	-0.036	-0.025	21.323	0.027	0.027	0.000	0.000	0.000	0.000
98	A	98	CYS	0	-0.044	0.008	25.326	0.005	0.005	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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