FMO DATABASE

FMODB ID: 3Q6VL

Calculation Name: 2C45-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2C45

Chain ID: A

ChEMBL ID:

UniProt ID: P9WIL3

Base Structure: X-ray

Registration Date: 2023-06-20

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	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	113
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-830554.906823
FMO2-HF: Nuclear repulsion	787357.127307
FMO2-HF: Total energy	-43197.779515
FMO2-MP2: Total energy	-43322.102869

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.
-4.456	2.21	3.222	-3.218	-6.667	-0.005

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 : 0.035 / q_NPA : 0.019

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	ARG	1	0.857	0.917	2.641	-2.676	1.182	0.753	-1.469	-3.141	0.001
4	A	4	THR	0	0.010	0.004	4.493	-0.432	-0.402	-0.001	-0.016	-0.013	0.000
5	A	5	MET	0	-0.032	-0.016	7.187	0.203	0.203	0.000	0.000	0.000	0.000
6	A	6	LEU	0	0.003	0.004	10.512	-0.047	-0.047	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.773	0.880	14.253	0.238	0.238	0.000	0.000	0.000	0.000
8	A	8	SER	0	0.009	-0.001	15.657	0.004	0.004	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.889	0.941	19.242	0.051	0.051	0.000	0.000	0.000	0.000
10	A	10	ILE	0	0.063	0.051	21.941	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	11	HIS	0	0.000	-0.027	25.482	0.013	0.013	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.922	0.951	26.976	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.086	0.059	29.700	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.004	0.002	31.498	0.008	0.008	0.000	0.000	0.000	0.000
15	A	15	VAL	0	-0.016	0.010	32.644	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	16	THR	0	0.020	0.011	35.015	0.003	0.003	0.000	0.000	0.000	0.000
17	A	17	CYS	0	-0.050	-0.026	37.109	0.001	0.001	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.018	-0.002	36.756	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.853	-0.916	37.527	-0.019	-0.019	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.032	-0.004	37.525	0.000	0.000	0.000	0.000	0.000	0.000
21	A	21	HIS	0	-0.032	-0.035	38.440	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	22	TYR	0	-0.004	-0.009	37.780	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.004	-0.003	32.625	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.017	0.002	33.245	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.061	-0.018	28.245	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	26	VAL	0	0.008	0.003	27.224	0.008	0.008	0.000	0.000	0.000	0.000
27	A	27	THR	0	0.008	0.011	29.741	-0.009	-0.009	0.000	0.000	0.000	0.000
28	A	28	ILE	0	-0.005	-0.012	27.151	0.006	0.006	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.775	-0.891	31.245	-0.079	-0.079	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.076	0.022	31.297	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.831	-0.902	30.805	-0.095	-0.095	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.047	-0.025	29.369	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	33	MET	0	-0.035	0.003	26.316	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.774	-0.866	25.969	-0.150	-0.150	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.054	-0.025	26.440	-0.016	-0.016	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.015	-0.020	23.809	-0.010	-0.010	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.909	-0.951	19.984	-0.309	-0.309	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.028	-0.004	21.308	-0.012	-0.012	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.026	0.006	21.557	0.008	0.008	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.824	-0.887	24.493	-0.091	-0.091	0.000	0.000	0.000	0.000
41	A	41	GLY	0	-0.026	-0.016	25.420	-0.009	-0.009	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.862	-0.909	18.795	-0.271	-0.271	0.000	0.000	0.000	0.000
43	A	43	GLN	0	-0.062	-0.037	17.551	0.028	0.028	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.015	-0.008	19.786	-0.015	-0.015	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.055	-0.034	19.527	0.024	0.024	0.000	0.000	0.000	0.000
46	A	46	ILE	0	0.029	0.010	22.068	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.067	-0.044	22.954	0.016	0.016	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.744	-0.869	25.953	0.001	0.001	0.000	0.000	0.000	0.000
49	A	49	ILE	0	-0.103	-0.063	27.942	0.008	0.008	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.852	-0.917	31.260	0.007	0.007	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.076	-0.051	33.079	0.006	0.006	0.000	0.000	0.000	0.000
52	A	52	GLY	0	-0.014	0.003	29.824	0.005	0.005	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.006	0.010	28.714	0.008	0.008	0.000	0.000	0.000	0.000
54	A	54	ARG	1	0.906	0.936	21.776	-0.075	-0.075	0.000	0.000	0.000	0.000
55	A	55	LEU	0	0.006	0.015	25.257	0.004	0.004	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.008	-0.012	19.907	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	57	THR	0	-0.031	-0.002	23.026	0.007	0.007	0.000	0.000	0.000	0.000
58	A	58	TYR	0	0.010	0.011	23.065	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	59	ALA	0	0.048	0.018	24.850	0.012	0.012	0.000	0.000	0.000	0.000
60	A	60	ILE	0	-0.009	-0.010	26.931	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.012	-0.037	30.110	0.000	0.000	0.000	0.000	0.000	0.000
62	A	62	GLY	0	-0.020	-0.006	31.763	0.007	0.007	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.957	-0.990	34.716	-0.058	-0.058	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.768	0.873	32.387	0.103	0.103	0.000	0.000	0.000	0.000
65	A	65	GLY	0	-0.010	0.002	36.725	0.004	0.004	0.000	0.000	0.000	0.000
66	A	66	SER	0	-0.050	-0.033	37.452	0.005	0.005	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.024	0.015	36.046	0.004	0.004	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.054	-0.025	35.170	0.005	0.005	0.000	0.000	0.000	0.000
69	A	69	ILE	0	-0.008	-0.013	30.875	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.034	0.018	33.519	0.006	0.006	0.000	0.000	0.000	0.000
71	A	71	ILE	0	-0.013	-0.007	31.526	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.003	0.014	33.141	0.001	0.001	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.083	0.038	33.681	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	74	ALA	0	-0.038	-0.016	33.018	0.000	0.000	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.010	-0.027	30.627	0.005	0.005	0.000	0.000	0.000	0.000
76	A	76	ALA	0	0.050	0.047	32.538	0.000	0.000	0.000	0.000	0.000	0.000
77	A	77	HIS	0	-0.029	-0.018	35.016	0.004	0.004	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.047	-0.032	30.009	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	79	VAL	0	0.000	0.006	30.051	0.002	0.002	0.000	0.000	0.000	0.000
80	A	80	HIS	1	0.789	0.894	33.511	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	81	PRO	0	0.016	-0.001	36.268	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	82	GLY	0	-0.035	-0.011	38.164	0.003	0.003	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.799	-0.889	34.249	0.002	0.002	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.036	-0.018	32.605	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	85	VAL	0	-0.001	-0.011	28.778	0.006	0.006	0.000	0.000	0.000	0.000
86	A	86	ILE	0	-0.114	-0.054	23.642	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	87	LEU	0	0.043	0.032	24.564	0.007	0.007	0.000	0.000	0.000	0.000
88	A	88	ILE	0	-0.039	-0.031	18.144	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	89	ALA	0	0.092	0.066	18.405	0.012	0.012	0.000	0.000	0.000	0.000
90	A	90	TYR	0	-0.034	-0.025	12.977	0.015	0.015	0.000	0.000	0.000	0.000
91	A	91	ALA	0	0.061	0.030	12.283	-0.016	-0.016	0.000	0.000	0.000	0.000
92	A	92	THR	0	-0.010	-0.003	8.535	0.061	0.061	0.000	0.000	0.000	0.000
93	A	93	MET	0	-0.032	-0.017	7.044	0.054	0.054	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.772	-0.874	4.571	-4.911	-4.746	-0.001	-0.040	-0.124	0.000
95	A	95	ASP	-1	-0.779	-0.864	2.275	-1.468	0.802	2.469	-1.615	-3.123	-0.006
96	A	96	ALA	0	0.002	-0.004	4.108	1.182	1.525	0.002	-0.078	-0.266	0.000
97	A	97	ARG	1	0.847	0.896	6.815	2.091	2.091	0.000	0.000	0.000	0.000
98	A	98	ALA	0	-0.006	-0.008	6.064	0.354	0.354	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.840	0.910	5.318	1.421	1.421	0.000	0.000	0.000	0.000
100	A	100	THR	0	-0.059	-0.022	9.854	0.139	0.139	0.000	0.000	0.000	0.000
101	A	101	TYR	0	0.040	0.015	12.481	-0.072	-0.072	0.000	0.000	0.000	0.000
102	A	102	GLN	0	-0.020	-0.015	14.302	0.083	0.083	0.000	0.000	0.000	0.000
103	A	103	PRO	0	-0.003	0.010	15.151	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.872	0.937	17.640	0.232	0.232	0.000	0.000	0.000	0.000
105	A	105	ILE	0	-0.057	-0.026	19.713	0.017	0.017	0.000	0.000	0.000	0.000
106	A	106	VAL	0	0.024	0.020	22.821	0.001	0.001	0.000	0.000	0.000	0.000
107	A	107	PHE	0	-0.035	-0.030	25.442	0.011	0.011	0.000	0.000	0.000	0.000
108	A	108	VAL	0	-0.040	-0.004	28.923	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.780	-0.886	31.923	-0.036	-0.036	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.045	0.019	35.351	0.000	0.000	0.000	0.000	0.000	0.000
111	A	111	TYR	0	-0.101	-0.050	37.482	0.002	0.002	0.000	0.000	0.000	0.000
112	A	112	ASN	0	-0.034	-0.021	34.263	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.927	0.959	32.955	0.040	0.040	0.000	0.000	0.000	0.000

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