FMO DATABASE

FMODB ID: QVLZY

Calculation Name: 3CPQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CPQ

Chain ID: A

ChEMBL ID:

UniProt ID: P54061

Base Structure: X-ray

Registration Date: 2023-09-23

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	OptAll
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	99
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-720324.877541
FMO2-HF: Nuclear repulsion	682799.385718
FMO2-HF: Total energy	-37525.491823
FMO2-MP2: Total energy	-37635.660617

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:7:MET)

Summations of interaction energy for fragment #1(A:7: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.
-20.921	-22.162	10.855	-3.903	-5.711	0.031

Interaction energy analysis for fragmet #1(A:7:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.023 / q_NPA : 0.000

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	9	VAL	0	0.065	0.029	3.539	1.077	2.535	0.001	-0.554	-0.905	0.001
4	A	10	ASN	0	0.006	0.003	3.246	-0.908	0.008	0.036	-0.225	-0.728	0.001
5	A	11	LYS	1	0.929	0.959	2.375	-15.965	-19.612	10.819	-3.124	-4.047	0.029
6	A	12	ALA	0	0.076	0.063	6.416	-0.100	-0.100	0.000	0.000	0.000	0.000
7	A	13	ILE	0	0.001	0.008	7.633	-0.060	-0.060	0.000	0.000	0.000	0.000
8	A	14	ARG	1	0.802	0.884	8.838	-1.601	-1.601	0.000	0.000	0.000	0.000
9	A	15	THR	0	0.010	-0.010	10.276	-0.204	-0.204	0.000	0.000	0.000	0.000
10	A	16	ALA	0	0.029	0.038	12.433	-0.122	-0.122	0.000	0.000	0.000	0.000
11	A	17	VAL	0	-0.111	-0.061	13.691	-0.073	-0.073	0.000	0.000	0.000	0.000
12	A	18	ASP	-1	-0.845	-0.902	14.719	0.909	0.909	0.000	0.000	0.000	0.000
13	A	19	THR	0	-0.045	-0.037	15.895	-0.101	-0.101	0.000	0.000	0.000	0.000
14	A	20	GLY	0	0.082	0.064	17.854	-0.073	-0.073	0.000	0.000	0.000	0.000
15	A	21	LYS	1	0.810	0.888	19.206	-0.346	-0.346	0.000	0.000	0.000	0.000
16	A	22	VAL	0	0.059	0.037	15.402	-0.014	-0.014	0.000	0.000	0.000	0.000
17	A	23	ILE	0	-0.050	-0.008	18.785	0.012	0.012	0.000	0.000	0.000	0.000
18	A	24	LEU	0	0.041	0.016	15.702	0.023	0.023	0.000	0.000	0.000	0.000
19	A	25	GLY	0	0.043	0.020	18.915	-0.061	-0.061	0.000	0.000	0.000	0.000
20	A	26	SER	0	0.024	0.021	20.552	-0.040	-0.040	0.000	0.000	0.000	0.000
21	A	27	LYS	1	1.000	0.988	21.599	-0.338	-0.338	0.000	0.000	0.000	0.000
22	A	28	ARG	1	0.902	0.955	22.621	-0.461	-0.461	0.000	0.000	0.000	0.000
23	A	29	THR	0	0.025	0.004	19.607	-0.013	-0.013	0.000	0.000	0.000	0.000
24	A	30	ILE	0	0.013	0.003	22.409	-0.028	-0.028	0.000	0.000	0.000	0.000
25	A	31	LYS	1	0.849	0.923	25.212	-0.233	-0.233	0.000	0.000	0.000	0.000
26	A	32	PHE	0	0.012	0.002	24.663	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	33	VAL	0	0.068	0.047	22.261	-0.021	-0.021	0.000	0.000	0.000	0.000
28	A	34	LYS	1	0.743	0.875	25.490	-0.222	-0.222	0.000	0.000	0.000	0.000
29	A	35	HIS	0	-0.043	-0.029	28.674	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	36	GLY	0	0.047	0.041	28.140	-0.011	-0.011	0.000	0.000	0.000	0.000
31	A	37	GLU	-1	-0.960	-0.975	26.467	0.191	0.191	0.000	0.000	0.000	0.000
32	A	38	GLY	0	-0.015	-0.033	22.570	0.027	0.027	0.000	0.000	0.000	0.000
33	A	39	LYS	1	0.787	0.887	19.535	-0.160	-0.160	0.000	0.000	0.000	0.000
34	A	40	LEU	0	0.020	0.005	12.923	-0.030	-0.030	0.000	0.000	0.000	0.000
35	A	41	VAL	0	-0.021	0.008	16.865	0.070	0.070	0.000	0.000	0.000	0.000
36	A	42	VAL	0	-0.015	-0.005	10.782	0.010	0.010	0.000	0.000	0.000	0.000
37	A	43	LEU	0	-0.024	-0.016	13.617	0.000	0.000	0.000	0.000	0.000	0.000
38	A	44	ALA	0	0.024	0.006	12.692	0.122	0.122	0.000	0.000	0.000	0.000
39	A	45	GLY	0	-0.005	-0.004	12.743	-0.148	-0.148	0.000	0.000	0.000	0.000
40	A	46	ASN	0	0.012	0.012	13.994	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	47	ILE	0	-0.027	0.002	17.172	-0.021	-0.021	0.000	0.000	0.000	0.000
42	A	48	PRO	0	0.002	0.002	19.094	-0.035	-0.035	0.000	0.000	0.000	0.000
43	A	49	LYS	1	0.868	0.908	22.845	-0.181	-0.181	0.000	0.000	0.000	0.000
44	A	50	ASP	-1	-0.810	-0.912	23.961	0.262	0.262	0.000	0.000	0.000	0.000
45	A	51	LEU	0	-0.045	-0.037	22.759	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	52	GLU	-1	-0.835	-0.885	19.514	0.242	0.242	0.000	0.000	0.000	0.000
47	A	53	GLU	-1	-0.831	-0.904	21.666	0.152	0.152	0.000	0.000	0.000	0.000
48	A	54	ASP	-1	-0.808	-0.888	24.595	0.197	0.197	0.000	0.000	0.000	0.000
49	A	55	VAL	0	0.004	-0.010	20.293	-0.010	-0.010	0.000	0.000	0.000	0.000
50	A	56	LYS	1	0.819	0.888	17.854	-0.286	-0.286	0.000	0.000	0.000	0.000
51	A	57	TYR	0	-0.009	0.008	22.632	-0.029	-0.029	0.000	0.000	0.000	0.000
52	A	58	TYR	0	0.036	-0.004	26.382	-0.018	-0.018	0.000	0.000	0.000	0.000
53	A	59	ALA	0	0.022	0.009	21.806	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	60	LYS	1	0.953	0.980	23.909	-0.055	-0.055	0.000	0.000	0.000	0.000
55	A	61	LEU	0	-0.066	-0.033	25.404	-0.017	-0.017	0.000	0.000	0.000	0.000
56	A	62	SER	0	0.005	0.009	25.851	-0.010	-0.010	0.000	0.000	0.000	0.000
57	A	63	ASN	0	-0.093	-0.044	24.862	-0.012	-0.012	0.000	0.000	0.000	0.000
58	A	64	ILE	0	0.015	0.028	20.278	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	65	PRO	0	0.011	0.012	16.893	0.010	0.010	0.000	0.000	0.000	0.000
60	A	66	VAL	0	0.014	-0.020	16.630	0.058	0.058	0.000	0.000	0.000	0.000
61	A	67	TYR	0	0.016	0.017	6.744	-0.220	-0.220	0.000	0.000	0.000	0.000
62	A	68	GLN	0	-0.008	-0.010	12.962	0.063	0.063	0.000	0.000	0.000	0.000
63	A	69	HIS	0	0.039	0.015	5.290	-0.951	-0.919	-0.001	0.000	-0.031	0.000
64	A	70	LYS	1	0.963	0.979	4.947	-1.916	-1.916	0.000	0.000	0.000	0.000
65	A	71	ILE	0	-0.058	-0.012	6.691	-0.069	-0.069	0.000	0.000	0.000	0.000
66	A	72	THR	0	0.015	-0.026	9.698	-0.212	-0.212	0.000	0.000	0.000	0.000
67	A	73	SER	0	0.020	-0.029	12.562	0.158	0.158	0.000	0.000	0.000	0.000
68	A	74	LEU	0	-0.006	0.013	14.974	0.029	0.029	0.000	0.000	0.000	0.000
69	A	75	GLU	-1	-0.802	-0.864	8.945	1.913	1.913	0.000	0.000	0.000	0.000
70	A	76	LEU	0	0.027	0.008	10.044	0.358	0.358	0.000	0.000	0.000	0.000
71	A	77	GLY	0	0.032	0.017	11.378	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	78	ALA	0	0.028	0.012	11.177	-0.027	-0.027	0.000	0.000	0.000	0.000
73	A	79	VAL	0	-0.047	-0.016	6.571	0.211	0.211	0.000	0.000	0.000	0.000
74	A	80	CYS	0	-0.038	-0.016	9.209	-0.160	-0.160	0.000	0.000	0.000	0.000
75	A	81	GLY	0	0.019	0.021	12.034	-0.225	-0.225	0.000	0.000	0.000	0.000
76	A	82	LYS	1	0.797	0.882	13.708	-1.169	-1.169	0.000	0.000	0.000	0.000
77	A	83	PRO	0	0.011	0.014	15.829	0.099	0.099	0.000	0.000	0.000	0.000
78	A	84	PHE	0	0.010	0.005	17.910	-0.057	-0.057	0.000	0.000	0.000	0.000
79	A	85	PRO	0	-0.005	-0.018	17.119	0.096	0.096	0.000	0.000	0.000	0.000
80	A	86	VAL	0	-0.006	-0.006	14.990	-0.101	-0.101	0.000	0.000	0.000	0.000
81	A	87	ALA	0	0.017	0.000	15.406	0.078	0.078	0.000	0.000	0.000	0.000
82	A	88	ALA	0	0.004	-0.004	16.059	-0.019	-0.019	0.000	0.000	0.000	0.000
83	A	89	LEU	0	-0.051	-0.017	12.825	0.014	0.014	0.000	0.000	0.000	0.000
84	A	90	LEU	0	0.016	0.011	17.118	-0.022	-0.022	0.000	0.000	0.000	0.000
85	A	91	VAL	0	0.018	0.017	14.792	0.026	0.026	0.000	0.000	0.000	0.000
86	A	92	LEU	0	0.002	-0.006	17.958	-0.051	-0.051	0.000	0.000	0.000	0.000
87	A	93	ASP	-1	-0.848	-0.925	20.213	0.139	0.139	0.000	0.000	0.000	0.000
88	A	94	GLU	-1	-0.772	-0.879	15.852	0.214	0.214	0.000	0.000	0.000	0.000
89	A	95	GLY	0	0.018	0.003	16.367	0.041	0.041	0.000	0.000	0.000	0.000
90	A	96	LEU	0	-0.054	-0.019	16.652	-0.055	-0.055	0.000	0.000	0.000	0.000
91	A	97	SER	0	-0.065	-0.044	11.737	-0.098	-0.098	0.000	0.000	0.000	0.000
92	A	98	ASN	0	0.038	0.023	9.784	0.115	0.115	0.000	0.000	0.000	0.000
93	A	99	ILE	0	-0.019	-0.029	9.340	-0.090	-0.090	0.000	0.000	0.000	0.000
94	A	100	MET	0	0.002	0.008	11.597	0.026	0.026	0.000	0.000	0.000	0.000
95	A	101	GLU	-1	-0.804	-0.909	13.334	-0.245	-0.245	0.000	0.000	0.000	0.000
96	A	102	LEU	0	-0.057	-0.031	7.065	-0.138	-0.138	0.000	0.000	0.000	0.000
97	A	103	VAL	0	-0.036	-0.018	9.764	-0.025	-0.025	0.000	0.000	0.000	0.000
98	A	104	GLU	-1	-0.939	-0.949	11.600	-0.273	-0.273	0.000	0.000	0.000	0.000
99	A	105	LYS	1	0.779	0.892	9.884	0.305	0.305	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:MET)