FMO DATABASE

FMODB ID: R8798

Calculation Name: 4QXL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4QXL

Chain ID: A

ChEMBL ID:

UniProt ID:

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	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	114
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-854169.215202
FMO2-HF: Nuclear repulsion	810794.238695
FMO2-HF: Total energy	-43374.976507
FMO2-MP2: Total energy	-43501.096651

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:ALA)

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

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.
-19.507	-19.641	14.932	-7.624	-7.175	-0.081

Interaction energy analysis for fragmet #1(A:1:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.040 / q_NPA : -0.035

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	GLU	-1	-0.882	-0.948	1.800	-23.614	-25.032	14.879	-7.196	-6.265	-0.081
4	A	4	GLY	0	-0.010	0.002	4.649	1.210	1.316	-0.001	-0.013	-0.092	0.000
5	A	5	ALA	0	0.005	-0.005	8.351	-0.208	-0.208	0.000	0.000	0.000	0.000
6	A	6	TRP	0	-0.053	0.009	11.681	0.158	0.158	0.000	0.000	0.000	0.000
7	A	7	GLN	0	-0.017	-0.015	15.126	-0.027	-0.027	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.758	-0.870	18.499	-0.170	-0.170	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.030	-0.026	22.060	-0.014	-0.014	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.040	0.021	25.473	0.010	0.010	0.000	0.000	0.000	0.000
11	A	11	MET	0	-0.036	-0.006	28.924	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.019	0.010	31.499	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	13	VAL	0	-0.011	0.002	32.460	0.010	0.010	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.002	-0.012	35.311	0.001	0.001	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.021	0.004	36.991	0.002	0.002	0.000	0.000	0.000	0.000
16	A	16	ASN	0	0.036	-0.010	40.355	0.000	0.000	0.000	0.000	0.000	0.000
17	A	17	TYR	0	-0.012	-0.012	43.133	0.005	0.005	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.914	0.974	42.348	0.083	0.083	0.000	0.000	0.000	0.000
19	A	19	GLY	0	-0.007	0.002	41.871	0.003	0.003	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.031	-0.012	39.497	0.002	0.002	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.024	-0.031	35.033	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.015	-0.001	35.297	0.004	0.004	0.000	0.000	0.000	0.000
23	A	23	SER	0	0.012	-0.009	30.024	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.037	-0.036	28.905	0.012	0.012	0.000	0.000	0.000	0.000
25	A	25	SER	0	0.028	0.019	29.210	0.000	0.000	0.000	0.000	0.000	0.000
26	A	26	PRO	0	-0.072	-0.041	25.255	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.016	0.023	22.604	0.008	0.008	0.000	0.000	0.000	0.000
28	A	28	SER	0	0.004	-0.021	20.223	-0.016	-0.016	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.017	0.008	16.812	0.011	0.011	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.879	0.936	18.661	0.226	0.226	0.000	0.000	0.000	0.000
31	A	31	GLN	0	-0.026	-0.012	13.274	0.066	0.066	0.000	0.000	0.000	0.000
32	A	32	PRO	0	0.028	0.001	15.683	-0.035	-0.035	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.028	-0.006	12.594	-0.023	-0.023	0.000	0.000	0.000	0.000
34	A	34	SER	0	0.002	-0.005	10.858	0.046	0.046	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.042	0.027	8.177	-0.168	-0.168	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.066	-0.029	7.493	0.208	0.208	0.000	0.000	0.000	0.000
37	A	37	MET	0	0.003	0.001	8.615	-0.332	-0.332	0.000	0.000	0.000	0.000
38	A	38	THR	0	-0.039	-0.024	6.497	0.106	0.106	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.033	0.024	9.928	0.182	0.182	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.006	0.005	12.652	-0.038	-0.038	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.001	-0.001	15.692	0.041	0.041	0.000	0.000	0.000	0.000
42	A	42	TRP	0	-0.009	0.003	18.379	0.014	0.014	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.942	0.964	21.827	0.237	0.237	0.000	0.000	0.000	0.000
44	A	44	TYR	0	-0.012	-0.011	25.281	0.006	0.006	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.852	-0.909	28.694	-0.137	-0.137	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.019	-0.005	32.122	0.002	0.002	0.000	0.000	0.000	0.000
47	A	47	ASN	0	0.005	0.012	35.530	0.004	0.004	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.006	-0.009	38.876	0.003	0.003	0.000	0.000	0.000	0.000
49	A	49	PRO	0	0.015	0.009	39.335	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	50	THR	0	0.050	0.020	35.729	0.000	0.000	0.000	0.000	0.000	0.000
51	A	51	PRO	0	-0.016	-0.005	37.788	0.005	0.005	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.057	0.019	38.841	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	53	GLY	0	-0.003	-0.017	38.844	0.004	0.004	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.063	-0.019	33.984	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.847	0.898	30.689	0.150	0.150	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.000	-0.008	28.478	0.004	0.004	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.868	0.949	27.030	0.150	0.150	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.009	0.016	20.757	0.005	0.005	0.000	0.000	0.000	0.000
59	A	59	CYS	0	-0.042	-0.037	22.295	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	60	SER	0	-0.013	-0.007	19.399	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	61	GLN	0	-0.068	-0.051	20.376	0.040	0.040	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.020	-0.014	21.337	0.020	0.020	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.845	0.923	15.368	0.423	0.423	0.000	0.000	0.000	0.000
64	A	65	VAL	0	-0.021	0.002	20.156	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	66	GLU	-1	-0.757	-0.860	23.635	-0.173	-0.173	0.000	0.000	0.000	0.000
66	A	67	LEU	0	-0.063	-0.027	23.719	-0.019	-0.019	0.000	0.000	0.000	0.000
67	A	68	ASP	-1	-0.874	-0.939	26.647	-0.164	-0.164	0.000	0.000	0.000	0.000
68	A	69	GLY	0	0.034	0.030	27.716	-0.011	-0.011	0.000	0.000	0.000	0.000
69	A	70	GLN	0	-0.055	-0.050	29.116	0.002	0.002	0.000	0.000	0.000	0.000
70	A	71	SER	0	-0.041	-0.043	24.624	0.002	0.002	0.000	0.000	0.000	0.000
71	A	72	GLY	0	0.027	0.026	22.833	0.014	0.014	0.000	0.000	0.000	0.000
72	A	73	THR	0	0.006	0.005	17.499	-0.017	-0.017	0.000	0.000	0.000	0.000
73	A	74	THR	0	-0.008	-0.003	17.557	0.021	0.021	0.000	0.000	0.000	0.000
74	A	75	HIS	0	0.084	0.036	10.927	-0.079	-0.079	0.000	0.000	0.000	0.000
75	A	76	GLY	0	0.016	0.009	15.389	-0.012	-0.012	0.000	0.000	0.000	0.000
76	A	77	PHE	0	0.006	-0.005	15.359	0.041	0.041	0.000	0.000	0.000	0.000
77	A	78	ALA	0	0.022	0.028	12.093	-0.046	-0.046	0.000	0.000	0.000	0.000
78	A	79	HIS	0	0.001	-0.021	9.504	0.061	0.061	0.000	0.000	0.000	0.000
79	A	80	VAL	0	-0.002	0.022	11.964	0.076	0.076	0.000	0.000	0.000	0.000
80	A	81	PRO	0	0.058	0.030	12.767	-0.114	-0.114	0.000	0.000	0.000	0.000
81	A	82	ALA	0	0.024	-0.003	11.116	0.032	0.032	0.000	0.000	0.000	0.000
82	A	83	VAL	0	0.003	-0.001	13.212	0.031	0.031	0.000	0.000	0.000	0.000
83	A	84	GLU	-1	-0.821	-0.883	16.261	-0.252	-0.252	0.000	0.000	0.000	0.000
84	A	85	PRO	0	-0.004	-0.005	18.451	-0.026	-0.026	0.000	0.000	0.000	0.000
85	A	86	LEU	0	-0.023	-0.018	17.721	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	87	ARG	1	0.947	0.972	22.009	0.196	0.196	0.000	0.000	0.000	0.000
87	A	88	PHE	0	0.037	0.024	24.203	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	89	VAL	0	-0.009	-0.009	27.397	0.015	0.015	0.000	0.000	0.000	0.000
89	A	90	TRP	0	-0.022	-0.019	29.749	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	91	GLU	-1	-0.817	-0.897	33.289	-0.115	-0.115	0.000	0.000	0.000	0.000
91	A	92	VAL	0	0.021	0.010	36.399	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	93	PRO	0	0.036	0.025	37.870	0.007	0.007	0.000	0.000	0.000	0.000
93	A	94	GLY	0	0.013	0.005	40.753	0.002	0.002	0.000	0.000	0.000	0.000
94	A	95	GLY	0	0.042	0.010	44.520	0.000	0.000	0.000	0.000	0.000	0.000
95	A	96	GLY	0	0.023	0.017	47.039	0.001	0.001	0.000	0.000	0.000	0.000
96	A	97	ARG	1	0.960	0.974	46.881	0.057	0.057	0.000	0.000	0.000	0.000
97	A	98	LEU	0	-0.036	-0.009	40.695	0.000	0.000	0.000	0.000	0.000	0.000
98	A	99	ILE	0	-0.061	-0.002	45.401	0.002	0.002	0.000	0.000	0.000	0.000
99	A	100	PRO	0	0.008	-0.008	43.786	0.000	0.000	0.000	0.000	0.000	0.000
100	A	101	ALA	0	0.063	0.016	42.769	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	102	LEU	0	0.016	0.024	35.397	0.000	0.000	0.000	0.000	0.000	0.000
102	A	103	LYS	1	0.857	0.916	38.451	0.092	0.092	0.000	0.000	0.000	0.000
103	A	104	VAL	0	0.026	0.025	31.590	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	105	ARG	1	0.917	0.969	34.159	0.106	0.106	0.000	0.000	0.000	0.000
105	A	106	SER	0	0.014	-0.004	29.542	0.005	0.005	0.000	0.000	0.000	0.000
106	A	107	ASN	0	0.005	0.008	27.158	0.004	0.004	0.000	0.000	0.000	0.000
107	A	108	GLN	0	0.008	0.001	22.879	0.020	0.020	0.000	0.000	0.000	0.000
108	A	109	VAL	0	0.012	0.004	19.143	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	110	ILE	0	-0.001	-0.005	15.071	0.021	0.021	0.000	0.000	0.000	0.000
110	A	111	VAL	0	-0.008	-0.003	12.923	-0.029	-0.029	0.000	0.000	0.000	0.000
111	A	112	ASN	0	-0.025	-0.012	9.413	-0.026	-0.026	0.000	0.000	0.000	0.000
112	A	113	TYR	0	0.006	-0.003	8.308	0.198	0.198	0.000	0.000	0.000	0.000
113	A	114	ARG	1	0.975	1.010	3.274	1.090	1.500	0.040	-0.124	-0.327	0.000
114	A	115	HIS	0	-0.022	-0.007	3.574	0.888	1.656	0.014	-0.291	-0.491	0.000

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