FMO DATABASE

FMODB ID: 72V4K

Calculation Name: 2QCQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QCQ

Chain ID: A

ChEMBL ID:

UniProt ID: P12645

Base Structure: X-ray

Registration Date: 2023-09-19

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	104
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-728897.960887
FMO2-HF: Nuclear repulsion	685178.109819
FMO2-HF: Total energy	-43719.851068
FMO2-MP2: Total energy	-43840.830737

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:4:GLU)

Summations of interaction energy for fragment #1(A:4:GLU)

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.
-249.162	-250.783	39.502	-18.794	-19.087	0.186

Interaction energy analysis for fragmet #1(A:4:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.819 / q_NPA : -0.887

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	6	ARG	1	0.844	0.916	1.820	-146.624	-148.196	23.409	-11.851	-9.986	0.130
4	A	7	ASN	0	0.058	0.026	3.552	-1.181	-0.755	0.017	-0.275	-0.169	-0.002
5	A	8	CYS	0	-0.039	0.005	5.054	6.679	6.800	-0.002	-0.001	-0.118	0.000
6	A	9	ALA	0	-0.008	-0.006	5.654	-4.464	-4.464	0.000	0.000	0.000	0.000
7	A	10	ARG	1	0.917	0.942	6.572	-19.929	-19.929	0.000	0.000	0.000	0.000
8	A	11	ARG	1	0.781	0.887	2.771	-72.395	-69.708	0.789	-1.391	-2.085	0.011
9	A	12	TYR	0	-0.039	-0.046	7.029	-2.879	-2.879	0.000	0.000	0.000	0.000
10	A	13	LEU	0	0.023	0.013	9.214	2.435	2.435	0.000	0.000	0.000	0.000
11	A	14	LYS	1	0.908	0.964	11.631	-17.017	-17.017	0.000	0.000	0.000	0.000
12	A	15	VAL	0	-0.008	-0.003	15.346	0.376	0.376	0.000	0.000	0.000	0.000
13	A	16	ASP	-1	-0.820	-0.927	17.383	13.383	13.383	0.000	0.000	0.000	0.000
14	A	17	PHE	0	0.031	-0.004	20.706	0.157	0.157	0.000	0.000	0.000	0.000
15	A	18	ALA	0	0.001	-0.006	23.313	-0.322	-0.322	0.000	0.000	0.000	0.000
16	A	19	ASP	-1	-0.914	-0.946	20.502	14.366	14.366	0.000	0.000	0.000	0.000
17	A	20	ILE	0	-0.098	-0.044	18.720	0.402	0.402	0.000	0.000	0.000	0.000
18	A	21	GLY	0	0.009	0.011	22.050	-0.223	-0.223	0.000	0.000	0.000	0.000
19	A	22	TRP	0	-0.039	-0.027	22.570	-0.279	-0.279	0.000	0.000	0.000	0.000
20	A	23	SER	0	0.024	0.006	26.942	-0.047	-0.047	0.000	0.000	0.000	0.000
21	A	24	GLU	-1	-0.969	-0.968	28.769	9.361	9.361	0.000	0.000	0.000	0.000
22	A	25	TRP	0	0.012	0.000	26.815	-0.317	-0.317	0.000	0.000	0.000	0.000
23	A	26	ILE	0	-0.036	-0.005	25.942	-0.207	-0.207	0.000	0.000	0.000	0.000
24	A	27	ILE	0	-0.024	-0.003	29.925	-0.037	-0.037	0.000	0.000	0.000	0.000
25	A	28	SER	0	-0.051	-0.018	29.175	0.208	0.208	0.000	0.000	0.000	0.000
26	A	29	PRO	0	0.038	0.022	24.495	-0.133	-0.133	0.000	0.000	0.000	0.000
27	A	30	LYS	1	1.008	0.980	25.702	-11.497	-11.497	0.000	0.000	0.000	0.000
28	A	31	SER	0	0.026	0.012	20.465	0.176	0.176	0.000	0.000	0.000	0.000
29	A	32	PHE	0	-0.048	-0.023	18.027	-0.488	-0.488	0.000	0.000	0.000	0.000
30	A	33	ASP	-1	-0.811	-0.882	15.374	19.197	19.197	0.000	0.000	0.000	0.000
31	A	34	ALA	0	0.023	0.014	14.287	-0.354	-0.354	0.000	0.000	0.000	0.000
32	A	35	TYR	0	-0.035	-0.039	10.898	0.870	0.870	0.000	0.000	0.000	0.000
33	A	36	TYR	0	0.017	0.011	4.428	-2.579	-2.493	-0.001	-0.012	-0.073	0.000
34	A	37	CYS	0	-0.035	0.000	7.100	1.703	1.703	0.000	0.000	0.000	0.000
35	A	38	SER	0	0.024	0.004	1.852	-15.772	-17.075	11.402	-5.631	-4.467	0.049
36	A	39	GLY	0	0.018	0.004	2.063	5.104	5.035	3.817	-1.851	-1.897	-0.001
37	A	40	ALA	0	0.018	0.021	3.011	-4.394	-6.391	0.071	2.218	-0.292	-0.001
38	A	41	CYS	0	-0.063	-0.018	5.753	1.313	1.313	0.000	0.000	0.000	0.000
39	A	42	GLN	0	0.054	0.022	9.330	-0.138	-0.138	0.000	0.000	0.000	0.000
40	A	43	PHE	0	-0.006	0.012	11.265	-0.294	-0.294	0.000	0.000	0.000	0.000
41	A	44	PRO	0	-0.021	-0.003	14.843	0.172	0.172	0.000	0.000	0.000	0.000
42	A	45	MET	0	0.037	0.000	12.017	1.073	1.073	0.000	0.000	0.000	0.000
43	A	46	PRO	0	0.025	0.011	12.242	-1.332	-1.332	0.000	0.000	0.000	0.000
44	A	47	LYS	1	1.009	0.984	14.958	-13.110	-13.110	0.000	0.000	0.000	0.000
45	A	48	SER	0	-0.012	0.002	14.003	-0.487	-0.487	0.000	0.000	0.000	0.000
46	A	49	LEU	0	0.028	0.014	9.806	0.450	0.450	0.000	0.000	0.000	0.000
47	A	50	LYS	1	0.830	0.916	13.192	-17.192	-17.192	0.000	0.000	0.000	0.000
48	A	51	PRO	0	0.085	0.052	15.064	-0.136	-0.136	0.000	0.000	0.000	0.000
49	A	52	SER	0	0.021	0.014	16.478	-0.750	-0.750	0.000	0.000	0.000	0.000
50	A	53	ASN	0	0.068	0.004	19.333	0.507	0.507	0.000	0.000	0.000	0.000
51	A	54	HIS	0	0.013	0.011	18.444	-0.478	-0.478	0.000	0.000	0.000	0.000
52	A	55	ALA	0	0.025	0.019	15.317	0.079	0.079	0.000	0.000	0.000	0.000
53	A	56	THR	0	-0.004	-0.011	16.542	0.741	0.741	0.000	0.000	0.000	0.000
54	A	57	ILE	0	0.032	0.020	18.517	0.029	0.029	0.000	0.000	0.000	0.000
55	A	58	GLN	0	-0.017	-0.008	14.685	-0.556	-0.556	0.000	0.000	0.000	0.000
56	A	59	SER	0	-0.043	-0.038	14.736	0.284	0.284	0.000	0.000	0.000	0.000
57	A	60	ILE	0	-0.009	-0.002	16.193	0.226	0.226	0.000	0.000	0.000	0.000
58	A	61	VAL	0	0.008	0.000	19.409	-0.217	-0.217	0.000	0.000	0.000	0.000
59	A	62	ARG	1	0.847	0.941	9.445	-20.578	-20.578	0.000	0.000	0.000	0.000
60	A	63	ALA	0	-0.013	-0.008	16.425	0.020	0.020	0.000	0.000	0.000	0.000
61	A	64	VAL	0	-0.051	-0.026	17.227	-0.292	-0.292	0.000	0.000	0.000	0.000
62	A	65	GLY	0	0.003	0.024	19.211	-0.648	-0.648	0.000	0.000	0.000	0.000
63	A	66	VAL	0	-0.042	-0.041	20.179	0.057	0.057	0.000	0.000	0.000	0.000
64	A	67	VAL	0	-0.001	-0.001	21.528	0.163	0.163	0.000	0.000	0.000	0.000
65	A	68	PRO	0	0.034	0.014	19.426	0.545	0.545	0.000	0.000	0.000	0.000
66	A	69	GLY	0	0.005	-0.005	16.459	-0.129	-0.129	0.000	0.000	0.000	0.000
67	A	70	ILE	0	0.005	0.018	16.384	0.306	0.306	0.000	0.000	0.000	0.000
68	A	71	PRO	0	0.011	0.009	12.247	0.660	0.660	0.000	0.000	0.000	0.000
69	A	72	GLU	-1	-0.807	-0.905	8.304	25.648	25.648	0.000	0.000	0.000	0.000
70	A	73	PRO	0	-0.084	-0.042	11.442	-0.162	-0.162	0.000	0.000	0.000	0.000
71	A	74	CYS	0	0.030	0.007	9.881	1.511	1.511	0.000	0.000	0.000	0.000
72	A	76	VAL	0	-0.004	-0.004	8.438	0.736	0.736	0.000	0.000	0.000	0.000
73	A	77	PRO	0	0.070	0.007	11.120	0.314	0.314	0.000	0.000	0.000	0.000
74	A	78	GLU	-1	-0.868	-0.900	13.185	16.371	16.371	0.000	0.000	0.000	0.000
75	A	79	LYS	1	0.937	0.975	15.831	-15.372	-15.372	0.000	0.000	0.000	0.000
76	A	80	MET	0	0.005	0.001	15.658	1.096	1.096	0.000	0.000	0.000	0.000
77	A	81	SER	0	-0.049	-0.040	18.611	-0.898	-0.898	0.000	0.000	0.000	0.000
78	A	82	SER	0	0.012	-0.013	20.829	0.434	0.434	0.000	0.000	0.000	0.000
79	A	83	LEU	0	0.020	0.027	21.823	0.232	0.232	0.000	0.000	0.000	0.000
80	A	84	SER	0	-0.022	-0.012	24.211	-0.272	-0.272	0.000	0.000	0.000	0.000
81	A	85	ILE	0	-0.005	0.003	24.654	0.164	0.164	0.000	0.000	0.000	0.000
82	A	86	LEU	0	0.002	-0.002	28.570	-0.359	-0.359	0.000	0.000	0.000	0.000
83	A	87	PHE	0	-0.010	-0.015	30.663	0.252	0.252	0.000	0.000	0.000	0.000
84	A	88	PHE	0	0.026	0.002	32.728	-0.353	-0.353	0.000	0.000	0.000	0.000
85	A	89	ASP	-1	-0.827	-0.910	34.480	8.464	8.464	0.000	0.000	0.000	0.000
86	A	90	GLU	-1	-0.905	-0.943	35.698	8.645	8.645	0.000	0.000	0.000	0.000
87	A	91	ASN	0	-0.077	-0.046	37.822	-0.294	-0.294	0.000	0.000	0.000	0.000
88	A	92	LYS	1	0.838	0.928	37.486	-8.552	-8.552	0.000	0.000	0.000	0.000
89	A	93	ASN	0	-0.012	-0.002	39.860	-0.236	-0.236	0.000	0.000	0.000	0.000
90	A	94	VAL	0	0.003	0.000	36.673	0.241	0.241	0.000	0.000	0.000	0.000
91	A	95	VAL	0	-0.002	-0.001	34.461	-0.165	-0.165	0.000	0.000	0.000	0.000
92	A	96	LEU	0	-0.005	0.000	31.805	0.257	0.257	0.000	0.000	0.000	0.000
93	A	97	LYS	1	0.934	0.983	29.529	-10.479	-10.479	0.000	0.000	0.000	0.000
94	A	98	VAL	0	-0.003	0.003	27.674	0.331	0.331	0.000	0.000	0.000	0.000
95	A	99	TYR	0	0.012	-0.008	24.847	-0.217	-0.217	0.000	0.000	0.000	0.000
96	A	100	PRO	0	0.013	0.003	24.414	0.406	0.406	0.000	0.000	0.000	0.000
97	A	101	ASN	0	-0.042	-0.043	19.650	0.220	0.220	0.000	0.000	0.000	0.000
98	A	102	MET	0	0.004	0.012	19.472	0.297	0.297	0.000	0.000	0.000	0.000
99	A	103	THR	0	-0.014	0.010	16.226	1.089	1.089	0.000	0.000	0.000	0.000
100	A	104	VAL	0	0.000	-0.005	11.337	-0.547	-0.547	0.000	0.000	0.000	0.000
101	A	105	GLU	-1	-0.835	-0.891	14.280	18.244	18.244	0.000	0.000	0.000	0.000
102	A	106	SER	0	-0.055	-0.044	13.345	0.455	0.455	0.000	0.000	0.000	0.000
103	A	108	ALA	0	-0.019	-0.002	11.490	-0.878	-0.878	0.000	0.000	0.000	0.000
104	A	110	ARG	1	0.856	0.929	12.308	-19.352	-19.352	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:GLU)