FMO DATABASE

FMODB ID: MV1ZZ

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	OptH
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	-727749.130845
FMO2-HF: Nuclear repulsion	684029.749033
FMO2-HF: Total energy	-43719.381812
FMO2-MP2: Total energy	-43840.327799

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.
-210.974	-194.224	9.501	-11.932	-14.316	0.109

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 : -0.888 / q_NPA : -0.963

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	6	ARG	1	0.880	0.961	2.335	-122.950	-109.871	2.215	-7.849	-7.444	0.087
4	A	7	ASN	0	0.080	0.035	3.584	-0.719	-0.320	0.015	-0.253	-0.160	-0.001
5	A	8	CYS	0	-0.065	-0.005	5.073	5.961	6.064	-0.002	-0.001	-0.100	0.000
6	A	9	ALA	0	-0.016	-0.010	5.693	-4.114	-4.114	0.000	0.000	0.000	0.000
7	A	10	ARG	1	0.957	0.972	6.585	-20.374	-20.374	0.000	0.000	0.000	0.000
8	A	11	ARG	1	0.817	0.916	3.515	-63.825	-62.429	0.084	-0.537	-0.943	0.002
9	A	12	TYR	0	-0.021	-0.018	7.399	-2.842	-2.842	0.000	0.000	0.000	0.000
10	A	13	LEU	0	0.039	0.019	9.322	2.451	2.451	0.000	0.000	0.000	0.000
11	A	14	LYS	1	0.956	0.992	11.743	-17.219	-17.219	0.000	0.000	0.000	0.000
12	A	15	VAL	0	-0.011	-0.004	15.426	0.425	0.425	0.000	0.000	0.000	0.000
13	A	16	ASP	-1	-0.863	-0.952	17.436	13.163	13.163	0.000	0.000	0.000	0.000
14	A	17	PHE	0	0.017	-0.012	20.704	0.169	0.169	0.000	0.000	0.000	0.000
15	A	18	ALA	0	-0.031	-0.014	23.331	-0.367	-0.367	0.000	0.000	0.000	0.000
16	A	19	ASP	-1	-0.915	-0.945	20.359	14.334	14.334	0.000	0.000	0.000	0.000
17	A	20	ILE	0	-0.083	-0.044	18.290	0.421	0.421	0.000	0.000	0.000	0.000
18	A	21	GLY	0	-0.003	0.007	21.991	-0.220	-0.220	0.000	0.000	0.000	0.000
19	A	22	TRP	0	-0.035	-0.022	22.656	-0.272	-0.272	0.000	0.000	0.000	0.000
20	A	23	SER	0	-0.005	-0.013	26.950	-0.206	-0.206	0.000	0.000	0.000	0.000
21	A	24	GLU	-1	-0.921	-0.948	28.762	9.391	9.391	0.000	0.000	0.000	0.000
22	A	25	TRP	0	-0.001	-0.003	27.083	-0.310	-0.310	0.000	0.000	0.000	0.000
23	A	26	ILE	0	-0.039	-0.009	25.924	-0.206	-0.206	0.000	0.000	0.000	0.000
24	A	27	ILE	0	-0.014	0.003	30.021	-0.031	-0.031	0.000	0.000	0.000	0.000
25	A	28	SER	0	-0.058	-0.026	29.308	0.206	0.206	0.000	0.000	0.000	0.000
26	A	29	PRO	0	0.029	0.021	24.706	-0.125	-0.125	0.000	0.000	0.000	0.000
27	A	30	LYS	1	1.010	0.980	25.807	-11.537	-11.537	0.000	0.000	0.000	0.000
28	A	31	SER	0	0.049	0.020	20.502	0.220	0.220	0.000	0.000	0.000	0.000
29	A	32	PHE	0	-0.055	-0.027	18.517	-0.499	-0.499	0.000	0.000	0.000	0.000
30	A	33	ASP	-1	-0.839	-0.915	15.584	18.656	18.656	0.000	0.000	0.000	0.000
31	A	34	ALA	0	0.028	0.021	14.532	-0.337	-0.337	0.000	0.000	0.000	0.000
32	A	35	TYR	0	-0.040	-0.038	11.068	0.754	0.754	0.000	0.000	0.000	0.000
33	A	36	TYR	0	0.014	0.008	4.666	-2.608	-2.549	-0.001	-0.006	-0.052	0.000
34	A	37	CYS	0	-0.033	0.004	7.110	1.493	1.493	0.000	0.000	0.000	0.000
35	A	38	SER	0	0.027	0.003	2.185	-10.401	-6.847	3.656	-3.603	-3.607	0.022
36	A	39	GLY	0	0.016	0.003	2.074	4.113	4.100	3.470	-1.711	-1.746	0.000
37	A	40	ALA	0	0.030	0.029	3.019	-4.323	-6.150	0.064	2.028	-0.264	-0.001
38	A	41	CYS	0	-0.081	-0.030	5.774	0.933	0.933	0.000	0.000	0.000	0.000
39	A	42	GLN	0	0.060	0.023	9.347	0.346	0.346	0.000	0.000	0.000	0.000
40	A	43	PHE	0	-0.020	0.008	11.290	-0.351	-0.351	0.000	0.000	0.000	0.000
41	A	44	PRO	0	-0.021	-0.006	14.872	0.153	0.153	0.000	0.000	0.000	0.000
42	A	45	MET	0	0.026	-0.002	11.891	0.970	0.970	0.000	0.000	0.000	0.000
43	A	46	PRO	0	0.025	0.011	12.270	-1.374	-1.374	0.000	0.000	0.000	0.000
44	A	47	LYS	1	1.012	0.983	14.980	-13.146	-13.146	0.000	0.000	0.000	0.000
45	A	48	SER	0	-0.024	-0.006	14.132	-0.423	-0.423	0.000	0.000	0.000	0.000
46	A	49	LEU	0	0.030	0.017	9.847	0.372	0.372	0.000	0.000	0.000	0.000
47	A	50	LYS	1	0.911	0.964	13.208	-16.410	-16.410	0.000	0.000	0.000	0.000
48	A	51	PRO	0	0.075	0.043	15.161	-0.143	-0.143	0.000	0.000	0.000	0.000
49	A	52	SER	0	0.012	0.007	16.490	-0.712	-0.712	0.000	0.000	0.000	0.000
50	A	53	ASN	0	0.063	-0.001	19.345	0.440	0.440	0.000	0.000	0.000	0.000
51	A	54	HIS	0	0.021	0.017	18.737	-0.407	-0.407	0.000	0.000	0.000	0.000
52	A	55	ALA	0	0.034	0.024	15.284	0.074	0.074	0.000	0.000	0.000	0.000
53	A	56	THR	0	0.001	-0.002	16.556	0.772	0.772	0.000	0.000	0.000	0.000
54	A	57	ILE	0	0.036	0.013	18.533	0.039	0.039	0.000	0.000	0.000	0.000
55	A	58	GLN	0	-0.028	-0.015	14.804	-0.611	-0.611	0.000	0.000	0.000	0.000
56	A	59	SER	0	-0.040	-0.031	14.579	0.305	0.305	0.000	0.000	0.000	0.000
57	A	60	ILE	0	-0.007	-0.002	16.209	0.233	0.233	0.000	0.000	0.000	0.000
58	A	61	VAL	0	0.004	0.000	19.428	-0.214	-0.214	0.000	0.000	0.000	0.000
59	A	62	ARG	1	0.897	0.973	10.166	-19.933	-19.933	0.000	0.000	0.000	0.000
60	A	63	ALA	0	-0.009	-0.007	16.399	0.039	0.039	0.000	0.000	0.000	0.000
61	A	64	VAL	0	-0.044	-0.021	17.204	-0.284	-0.284	0.000	0.000	0.000	0.000
62	A	65	GLY	0	-0.003	0.019	19.205	-0.648	-0.648	0.000	0.000	0.000	0.000
63	A	66	VAL	0	-0.039	-0.039	20.163	0.069	0.069	0.000	0.000	0.000	0.000
64	A	67	VAL	0	-0.012	-0.004	21.454	0.154	0.154	0.000	0.000	0.000	0.000
65	A	68	PRO	0	0.039	0.014	19.445	0.558	0.558	0.000	0.000	0.000	0.000
66	A	69	GLY	0	0.005	-0.005	16.461	-0.125	-0.125	0.000	0.000	0.000	0.000
67	A	70	ILE	0	0.014	0.025	16.319	0.305	0.305	0.000	0.000	0.000	0.000
68	A	71	PRO	0	0.014	0.008	12.415	0.695	0.695	0.000	0.000	0.000	0.000
69	A	72	GLU	-1	-0.847	-0.936	7.938	26.932	26.932	0.000	0.000	0.000	0.000
70	A	73	PRO	0	-0.089	-0.039	11.454	-0.171	-0.171	0.000	0.000	0.000	0.000
71	A	74	CYS	0	0.056	0.014	9.893	1.668	1.668	0.000	0.000	0.000	0.000
72	A	76	VAL	0	-0.003	0.000	8.483	0.690	0.690	0.000	0.000	0.000	0.000
73	A	77	PRO	0	0.062	-0.001	11.147	0.293	0.293	0.000	0.000	0.000	0.000
74	A	78	GLU	-1	-0.944	-0.952	13.202	16.164	16.164	0.000	0.000	0.000	0.000
75	A	79	LYS	1	0.948	0.977	15.859	-15.080	-15.080	0.000	0.000	0.000	0.000
76	A	80	MET	0	0.015	0.007	15.413	0.990	0.990	0.000	0.000	0.000	0.000
77	A	81	SER	0	-0.047	-0.026	18.614	-0.907	-0.907	0.000	0.000	0.000	0.000
78	A	82	SER	0	0.012	-0.009	21.012	0.421	0.421	0.000	0.000	0.000	0.000
79	A	83	LEU	0	0.015	0.025	22.011	0.220	0.220	0.000	0.000	0.000	0.000
80	A	84	SER	0	-0.032	-0.014	24.535	-0.455	-0.455	0.000	0.000	0.000	0.000
81	A	85	ILE	0	-0.011	-0.003	25.044	0.168	0.168	0.000	0.000	0.000	0.000
82	A	86	LEU	0	0.003	-0.003	28.806	-0.344	-0.344	0.000	0.000	0.000	0.000
83	A	87	PHE	0	-0.012	-0.015	30.805	0.270	0.270	0.000	0.000	0.000	0.000
84	A	88	PHE	0	-0.009	-0.005	32.882	-0.350	-0.350	0.000	0.000	0.000	0.000
85	A	89	ASP	-1	-0.822	-0.910	34.600	8.581	8.581	0.000	0.000	0.000	0.000
86	A	90	GLU	-1	-0.942	-0.975	35.694	8.586	8.586	0.000	0.000	0.000	0.000
87	A	91	ASN	0	-0.042	-0.029	37.900	-0.309	-0.309	0.000	0.000	0.000	0.000
88	A	92	LYS	1	0.900	0.952	38.221	-8.355	-8.355	0.000	0.000	0.000	0.000
89	A	93	ASN	0	-0.025	0.000	39.995	-0.257	-0.257	0.000	0.000	0.000	0.000
90	A	94	VAL	0	-0.002	-0.001	36.892	0.236	0.236	0.000	0.000	0.000	0.000
91	A	95	VAL	0	0.008	0.009	34.613	-0.162	-0.162	0.000	0.000	0.000	0.000
92	A	96	LEU	0	-0.002	-0.001	32.082	0.256	0.256	0.000	0.000	0.000	0.000
93	A	97	LYS	1	0.941	0.983	29.605	-10.269	-10.269	0.000	0.000	0.000	0.000
94	A	98	VAL	0	-0.006	0.002	27.775	0.333	0.333	0.000	0.000	0.000	0.000
95	A	99	TYR	0	0.008	-0.009	24.814	-0.193	-0.193	0.000	0.000	0.000	0.000
96	A	100	PRO	0	0.010	0.004	24.404	0.395	0.395	0.000	0.000	0.000	0.000
97	A	101	ASN	0	-0.040	-0.041	19.614	0.266	0.266	0.000	0.000	0.000	0.000
98	A	102	MET	0	-0.001	0.011	19.459	0.322	0.322	0.000	0.000	0.000	0.000
99	A	103	THR	0	-0.016	0.017	16.573	1.061	1.061	0.000	0.000	0.000	0.000
100	A	104	VAL	0	-0.004	-0.009	11.401	-0.512	-0.512	0.000	0.000	0.000	0.000
101	A	105	GLU	-1	-0.883	-0.948	14.580	17.887	17.887	0.000	0.000	0.000	0.000
102	A	106	SER	0	-0.053	-0.041	13.365	0.458	0.458	0.000	0.000	0.000	0.000
103	A	108	ALA	0	-0.013	0.004	11.521	-0.810	-0.810	0.000	0.000	0.000	0.000
104	A	110	ARG	1	0.871	0.946	12.367	-18.945	-18.945	0.000	0.000	0.000	0.000

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