FMO DATABASE

FMODB ID: 2J3GR

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

Total energy (hartree)

FMO2-HF: Electronic energy	-730340.400921
FMO2-HF: Nuclear repulsion	686620.358489
FMO2-HF: Total energy	-43720.042431
FMO2-MP2: Total energy	-43841.082439

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.
-253.88	-268.099	61.204	-24.744	-22.239	0.218

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 : -0.777 / q_NPA : -0.837

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	0.818	0.892	1.704	-150.516	-156.515	33.659	-15.339	-12.321	0.155
4	A	7	ASN	0	0.052	0.018	2.918	-2.469	-1.181	0.256	-0.736	-0.808	-0.008
5	A	8	CYS	0	-0.057	-0.006	4.975	5.695	5.842	-0.002	-0.004	-0.141	0.000
6	A	9	ALA	0	0.003	-0.005	5.429	-4.217	-4.217	0.000	0.000	0.000	0.000
7	A	10	ARG	1	0.886	0.947	6.319	-18.422	-18.422	0.000	0.000	0.000	0.000
8	A	11	ARG	1	0.781	0.889	2.846	-69.833	-67.268	0.531	-1.310	-1.786	0.010
9	A	12	TYR	0	-0.024	-0.043	7.072	-3.121	-3.121	0.000	0.000	0.000	0.000
10	A	13	LEU	0	0.013	0.002	9.360	2.521	2.521	0.000	0.000	0.000	0.000
11	A	14	LYS	1	0.894	0.952	11.829	-16.896	-16.896	0.000	0.000	0.000	0.000
12	A	15	VAL	0	0.012	0.004	15.343	0.680	0.680	0.000	0.000	0.000	0.000
13	A	16	ASP	-1	-0.802	-0.916	17.556	13.135	13.135	0.000	0.000	0.000	0.000
14	A	17	PHE	0	0.020	-0.004	21.090	0.203	0.203	0.000	0.000	0.000	0.000
15	A	18	ALA	0	-0.016	-0.002	23.915	-0.428	-0.428	0.000	0.000	0.000	0.000
16	A	19	ASP	-1	-0.909	-0.952	20.624	14.593	14.593	0.000	0.000	0.000	0.000
17	A	20	ILE	0	-0.082	-0.031	19.312	0.247	0.247	0.000	0.000	0.000	0.000
18	A	21	GLY	0	0.013	0.016	22.255	-0.253	-0.253	0.000	0.000	0.000	0.000
19	A	22	TRP	0	-0.016	-0.031	22.431	-0.171	-0.171	0.000	0.000	0.000	0.000
20	A	23	SER	0	-0.022	-0.009	27.259	-0.276	-0.276	0.000	0.000	0.000	0.000
21	A	24	GLU	-1	-0.918	-0.944	29.094	9.393	9.393	0.000	0.000	0.000	0.000
22	A	25	TRP	0	-0.028	-0.019	27.074	-0.386	-0.386	0.000	0.000	0.000	0.000
23	A	26	ILE	0	-0.030	-0.011	26.102	-0.188	-0.188	0.000	0.000	0.000	0.000
24	A	27	ILE	0	-0.037	-0.007	30.066	-0.080	-0.080	0.000	0.000	0.000	0.000
25	A	28	SER	0	-0.052	-0.021	29.355	0.166	0.166	0.000	0.000	0.000	0.000
26	A	29	PRO	0	0.045	0.027	24.751	-0.143	-0.143	0.000	0.000	0.000	0.000
27	A	30	LYS	1	1.011	0.980	26.081	-11.423	-11.423	0.000	0.000	0.000	0.000
28	A	31	SER	0	-0.003	0.008	20.951	0.145	0.145	0.000	0.000	0.000	0.000
29	A	32	PHE	0	-0.035	-0.014	18.079	-0.503	-0.503	0.000	0.000	0.000	0.000
30	A	33	ASP	-1	-0.763	-0.846	15.387	19.526	19.526	0.000	0.000	0.000	0.000
31	A	34	ALA	0	0.020	0.012	14.337	-0.568	-0.568	0.000	0.000	0.000	0.000
32	A	35	TYR	0	-0.078	-0.059	11.176	0.788	0.788	0.000	0.000	0.000	0.000
33	A	36	TYR	0	0.009	0.003	4.744	-1.413	-1.337	-0.001	-0.006	-0.068	0.000
34	A	37	CYS	0	-0.035	-0.004	6.996	0.798	0.798	0.000	0.000	0.000	0.000
35	A	38	SER	0	0.022	-0.011	1.644	-19.606	-27.739	21.190	-8.396	-4.661	0.062
36	A	39	GLY	0	0.019	-0.005	2.089	5.350	4.576	5.420	-2.519	-2.126	0.000
37	A	40	ALA	0	0.021	0.028	2.918	-3.151	-6.540	0.151	3.566	-0.328	-0.001
38	A	41	CYS	0	-0.050	-0.014	5.570	1.588	1.588	0.000	0.000	0.000	0.000
39	A	42	GLN	0	0.042	0.023	9.047	-0.851	-0.851	0.000	0.000	0.000	0.000
40	A	43	PHE	0	0.006	0.018	10.934	-0.150	-0.150	0.000	0.000	0.000	0.000
41	A	44	PRO	0	-0.021	-0.005	14.505	0.110	0.110	0.000	0.000	0.000	0.000
42	A	45	MET	0	0.041	0.010	11.657	1.104	1.104	0.000	0.000	0.000	0.000
43	A	46	PRO	0	0.016	0.007	11.732	-1.331	-1.331	0.000	0.000	0.000	0.000
44	A	47	LYS	1	1.008	0.988	14.285	-13.128	-13.128	0.000	0.000	0.000	0.000
45	A	48	SER	0	-0.013	0.001	13.453	-0.527	-0.527	0.000	0.000	0.000	0.000
46	A	49	LEU	0	0.022	0.012	9.344	0.539	0.539	0.000	0.000	0.000	0.000
47	A	50	LYS	1	0.844	0.916	12.644	-17.640	-17.640	0.000	0.000	0.000	0.000
48	A	51	PRO	0	0.081	0.050	14.845	-0.190	-0.190	0.000	0.000	0.000	0.000
49	A	52	SER	0	0.044	0.026	16.035	-0.781	-0.781	0.000	0.000	0.000	0.000
50	A	53	ASN	0	0.048	0.011	18.934	0.579	0.579	0.000	0.000	0.000	0.000
51	A	54	HIS	0	0.023	0.019	17.841	-0.550	-0.550	0.000	0.000	0.000	0.000
52	A	55	ALA	0	0.017	0.013	14.951	0.149	0.149	0.000	0.000	0.000	0.000
53	A	56	THR	0	-0.018	-0.025	16.389	0.598	0.598	0.000	0.000	0.000	0.000
54	A	57	ILE	0	0.039	0.025	18.251	0.115	0.115	0.000	0.000	0.000	0.000
55	A	58	GLN	0	-0.025	-0.013	14.227	-0.612	-0.612	0.000	0.000	0.000	0.000
56	A	59	SER	0	-0.038	-0.038	14.416	0.279	0.279	0.000	0.000	0.000	0.000
57	A	60	ILE	0	-0.006	-0.002	15.784	0.081	0.081	0.000	0.000	0.000	0.000
58	A	61	VAL	0	0.005	-0.002	19.222	-0.213	-0.213	0.000	0.000	0.000	0.000
59	A	62	ARG	1	0.830	0.906	9.536	-20.728	-20.728	0.000	0.000	0.000	0.000
60	A	63	ALA	0	-0.037	-0.016	16.548	0.131	0.131	0.000	0.000	0.000	0.000
61	A	64	VAL	0	-0.018	-0.010	17.567	-0.336	-0.336	0.000	0.000	0.000	0.000
62	A	65	GLY	0	0.000	0.024	19.098	-0.562	-0.562	0.000	0.000	0.000	0.000
63	A	66	VAL	0	-0.040	-0.034	20.134	-0.156	-0.156	0.000	0.000	0.000	0.000
64	A	67	VAL	0	-0.004	0.003	21.509	0.166	0.166	0.000	0.000	0.000	0.000
65	A	68	PRO	0	0.034	0.014	19.425	0.579	0.579	0.000	0.000	0.000	0.000
66	A	69	GLY	0	0.016	-0.001	16.584	-0.219	-0.219	0.000	0.000	0.000	0.000
67	A	70	ILE	0	-0.008	0.011	15.880	0.522	0.522	0.000	0.000	0.000	0.000
68	A	71	PRO	0	0.022	0.022	11.834	0.745	0.745	0.000	0.000	0.000	0.000
69	A	72	GLU	-1	-0.801	-0.898	8.124	25.677	25.677	0.000	0.000	0.000	0.000
70	A	73	PRO	0	-0.045	-0.025	11.140	-0.291	-0.291	0.000	0.000	0.000	0.000
71	A	74	CYS	0	0.026	0.011	9.731	1.514	1.514	0.000	0.000	0.000	0.000
72	A	76	VAL	0	-0.013	-0.004	8.231	1.082	1.082	0.000	0.000	0.000	0.000
73	A	77	PRO	0	0.077	0.005	10.810	0.268	0.268	0.000	0.000	0.000	0.000
74	A	78	GLU	-1	-0.828	-0.869	12.896	16.824	16.824	0.000	0.000	0.000	0.000
75	A	79	LYS	1	0.869	0.947	15.765	-15.634	-15.634	0.000	0.000	0.000	0.000
76	A	80	MET	0	0.041	0.025	15.591	1.203	1.203	0.000	0.000	0.000	0.000
77	A	81	SER	0	-0.046	-0.040	18.293	-0.972	-0.972	0.000	0.000	0.000	0.000
78	A	82	SER	0	0.008	-0.009	20.692	0.406	0.406	0.000	0.000	0.000	0.000
79	A	83	LEU	0	0.019	0.023	21.912	0.122	0.122	0.000	0.000	0.000	0.000
80	A	84	SER	0	-0.014	-0.014	24.225	-0.286	-0.286	0.000	0.000	0.000	0.000
81	A	85	ILE	0	0.000	0.003	24.818	0.238	0.238	0.000	0.000	0.000	0.000
82	A	86	LEU	0	0.008	0.005	28.731	-0.342	-0.342	0.000	0.000	0.000	0.000
83	A	87	PHE	0	-0.012	-0.026	30.776	0.294	0.294	0.000	0.000	0.000	0.000
84	A	88	PHE	0	0.011	-0.002	32.786	-0.338	-0.338	0.000	0.000	0.000	0.000
85	A	89	ASP	-1	-0.794	-0.889	34.573	8.390	8.390	0.000	0.000	0.000	0.000
86	A	90	GLU	-1	-0.907	-0.947	35.892	8.651	8.651	0.000	0.000	0.000	0.000
87	A	91	ASN	0	-0.096	-0.059	38.048	-0.262	-0.262	0.000	0.000	0.000	0.000
88	A	92	LYS	1	0.857	0.935	36.967	-8.682	-8.682	0.000	0.000	0.000	0.000
89	A	93	ASN	0	-0.005	-0.001	40.250	-0.173	-0.173	0.000	0.000	0.000	0.000
90	A	94	VAL	0	-0.007	-0.001	36.878	0.246	0.246	0.000	0.000	0.000	0.000
91	A	95	VAL	0	-0.005	0.000	34.989	-0.178	-0.178	0.000	0.000	0.000	0.000
92	A	96	LEU	0	-0.010	0.000	32.055	0.267	0.267	0.000	0.000	0.000	0.000
93	A	97	LYS	1	0.912	0.968	29.565	-10.601	-10.601	0.000	0.000	0.000	0.000
94	A	98	VAL	0	0.005	0.009	27.417	0.333	0.333	0.000	0.000	0.000	0.000
95	A	99	TYR	0	0.026	0.007	24.924	-0.252	-0.252	0.000	0.000	0.000	0.000
96	A	100	PRO	0	0.007	-0.010	24.400	0.437	0.437	0.000	0.000	0.000	0.000
97	A	101	ASN	0	-0.031	-0.038	19.495	0.163	0.163	0.000	0.000	0.000	0.000
98	A	102	MET	0	0.018	0.024	19.155	0.434	0.434	0.000	0.000	0.000	0.000
99	A	103	THR	0	-0.031	-0.002	16.275	1.055	1.055	0.000	0.000	0.000	0.000
100	A	104	VAL	0	0.018	0.000	11.146	-0.660	-0.660	0.000	0.000	0.000	0.000
101	A	105	GLU	-1	-0.830	-0.900	14.208	18.471	18.471	0.000	0.000	0.000	0.000
102	A	106	SER	0	-0.075	-0.055	13.172	0.555	0.555	0.000	0.000	0.000	0.000
103	A	108	ALA	0	-0.014	-0.004	11.107	-0.631	-0.631	0.000	0.000	0.000	0.000
104	A	110	ARG	1	0.816	0.882	11.717	-19.696	-19.696	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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