FMO DATABASE

FMODB ID: 2NQ1R

Calculation Name: 4I6X-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 4I6X

Chain ID: A

ChEMBL ID:
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UniProt ID: Q14554

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	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	116
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-985650.213149
FMO2-HF: Nuclear repulsion	938851.119688
FMO2-HF: Total energy	-46799.093461
FMO2-MP2: Total energy	-46935.009297

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:28:MET)

Summations of interaction energy for fragment #1(A:28: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.
-14.652	-7.567	14.808	-6.721	-15.172	-0.046

Interaction energy analysis for fragmet #1(A:28:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.068 / q_NPA : -0.048

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	30	ILE	0	-0.040	-0.001	3.088	-1.528	0.715	0.074	-0.967	-1.350	-0.003
4	A	31	GLU	-1	-0.900	-0.952	4.970	0.802	1.007	-0.001	-0.007	-0.196	0.000
5	A	32	ARG	1	0.838	0.911	7.525	0.402	0.402	0.000	0.000	0.000	0.000
6	A	33	ILE	0	-0.025	-0.018	11.175	0.101	0.101	0.000	0.000	0.000	0.000
7	A	34	SER	0	0.069	0.030	13.929	-0.022	-0.022	0.000	0.000	0.000	0.000
8	A	35	ASP	-1	-0.721	-0.840	17.714	-0.013	-0.013	0.000	0.000	0.000	0.000
9	A	36	PRO	0	-0.013	-0.034	18.625	0.010	0.010	0.000	0.000	0.000	0.000
10	A	37	LYS	1	0.807	0.873	20.400	0.024	0.024	0.000	0.000	0.000	0.000
11	A	38	ASP	-1	-0.788	-0.886	15.227	0.065	0.065	0.000	0.000	0.000	0.000
12	A	39	LEU	0	0.044	0.037	13.951	0.039	0.039	0.000	0.000	0.000	0.000
13	A	40	LYS	1	0.931	0.970	15.923	0.003	0.003	0.000	0.000	0.000	0.000
14	A	41	LYS	1	0.876	0.940	15.150	-0.118	-0.118	0.000	0.000	0.000	0.000
15	A	42	LEU	0	0.045	0.030	9.636	0.025	0.025	0.000	0.000	0.000	0.000
16	A	43	LEU	0	0.005	-0.005	13.243	0.027	0.027	0.000	0.000	0.000	0.000
17	A	44	ARG	1	0.871	0.918	15.463	-0.075	-0.075	0.000	0.000	0.000	0.000
18	A	45	THR	0	-0.050	-0.031	13.604	0.015	0.015	0.000	0.000	0.000	0.000
19	A	46	ARG	1	0.923	0.953	5.927	-1.189	-1.189	0.000	0.000	0.000	0.000
20	A	47	ASN	0	-0.002	-0.006	12.264	0.005	0.005	0.000	0.000	0.000	0.000
21	A	48	ASN	0	-0.012	-0.010	11.082	-0.064	-0.064	0.000	0.000	0.000	0.000
22	A	49	VAL	0	-0.039	-0.015	10.205	0.119	0.119	0.000	0.000	0.000	0.000
23	A	50	LEU	0	-0.009	-0.003	9.901	-0.083	-0.083	0.000	0.000	0.000	0.000
24	A	51	VAL	0	-0.012	-0.017	10.205	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	52	LEU	0	-0.029	-0.006	11.212	0.010	0.010	0.000	0.000	0.000	0.000
26	A	53	TYR	0	0.043	-0.002	12.944	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	54	SER	0	-0.022	-0.041	15.673	-0.020	-0.020	0.000	0.000	0.000	0.000
28	A	55	LYS	1	0.847	0.922	17.520	0.191	0.191	0.000	0.000	0.000	0.000
29	A	56	SER	0	0.016	-0.010	19.287	0.019	0.019	0.000	0.000	0.000	0.000
30	A	57	GLU	-1	-0.869	-0.930	14.961	-0.412	-0.412	0.000	0.000	0.000	0.000
31	A	58	VAL	0	0.048	0.021	16.018	-0.050	-0.050	0.000	0.000	0.000	0.000
32	A	59	ALA	0	-0.061	-0.035	18.258	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	60	ALA	0	0.037	0.007	13.250	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	61	GLU	-1	-0.837	-0.905	13.240	-0.429	-0.429	0.000	0.000	0.000	0.000
35	A	62	ASN	0	-0.039	-0.025	12.109	-0.083	-0.083	0.000	0.000	0.000	0.000
36	A	63	HIS	0	0.062	0.030	11.914	-0.061	-0.061	0.000	0.000	0.000	0.000
37	A	64	LEU	0	0.049	0.024	8.794	-0.202	-0.202	0.000	0.000	0.000	0.000
38	A	65	ARG	1	0.888	0.952	7.295	-0.244	-0.244	0.000	0.000	0.000	0.000
39	A	66	LEU	0	-0.008	0.008	7.572	0.015	0.015	0.000	0.000	0.000	0.000
40	A	67	LEU	0	0.026	-0.002	7.085	-0.138	-0.138	0.000	0.000	0.000	0.000
41	A	68	SER	0	0.042	0.013	3.299	-1.091	-0.553	0.017	-0.161	-0.393	0.000
42	A	69	THR	0	-0.044	-0.031	2.102	-6.654	-6.228	4.036	-2.184	-2.278	-0.029
43	A	70	VAL	0	-0.013	-0.015	4.673	-0.145	-0.028	-0.001	-0.005	-0.112	0.000
44	A	71	ALA	0	0.043	0.008	2.379	-0.187	-0.725	3.857	-1.031	-2.287	0.003
45	A	72	GLN	0	0.021	0.019	2.173	-6.807	-2.920	4.676	-2.996	-5.567	-0.018
46	A	73	ALA	0	0.000	0.006	3.059	1.990	1.332	0.010	1.033	-0.386	-0.001
47	A	74	VAL	0	-0.010	0.000	4.869	0.353	0.353	0.000	0.000	0.000	0.000
48	A	75	LYS	1	0.973	0.992	2.374	-0.015	0.674	2.128	-0.466	-2.352	0.002
49	A	76	GLY	0	-0.011	-0.001	3.668	0.059	0.117	0.013	0.070	-0.141	0.000
50	A	77	GLN	0	-0.017	-0.005	6.440	0.023	0.023	0.000	0.000	0.000	0.000
51	A	78	GLY	0	0.070	0.046	6.859	-0.072	-0.072	0.000	0.000	0.000	0.000
52	A	79	THR	0	-0.091	-0.036	5.543	0.430	0.548	-0.001	-0.007	-0.110	0.000
53	A	80	ILE	0	0.004	0.008	5.444	-0.472	-0.472	0.000	0.000	0.000	0.000
54	A	81	CYS	0	-0.058	-0.003	5.708	-0.113	-0.113	0.000	0.000	0.000	0.000
55	A	82	TRP	0	0.055	0.007	8.237	0.073	0.073	0.000	0.000	0.000	0.000
56	A	83	VAL	0	0.010	0.005	11.182	0.067	0.067	0.000	0.000	0.000	0.000
57	A	84	ASP	-1	-0.787	-0.877	14.795	-0.293	-0.293	0.000	0.000	0.000	0.000
58	A	85	CYS	0	-0.011	-0.004	17.106	0.034	0.034	0.000	0.000	0.000	0.000
59	A	86	GLY	0	0.074	0.048	20.255	0.025	0.025	0.000	0.000	0.000	0.000
60	A	87	ASP	-1	-0.754	-0.826	19.573	-0.149	-0.149	0.000	0.000	0.000	0.000
61	A	88	ALA	0	0.003	-0.013	21.743	0.004	0.004	0.000	0.000	0.000	0.000
62	A	89	GLU	-1	-0.956	-0.969	21.804	-0.088	-0.088	0.000	0.000	0.000	0.000
63	A	90	SER	0	-0.021	-0.048	18.480	0.006	0.006	0.000	0.000	0.000	0.000
64	A	91	ARG	1	0.847	0.927	20.402	0.127	0.127	0.000	0.000	0.000	0.000
65	A	92	LYS	1	0.951	0.976	23.112	0.064	0.064	0.000	0.000	0.000	0.000
66	A	93	LEU	0	-0.004	0.010	17.139	0.015	0.015	0.000	0.000	0.000	0.000
67	A	95	LYS	1	0.986	0.999	21.450	0.070	0.070	0.000	0.000	0.000	0.000
68	A	96	LYS	1	0.819	0.915	20.814	0.043	0.043	0.000	0.000	0.000	0.000
69	A	97	MET	0	-0.059	-0.035	18.423	0.018	0.018	0.000	0.000	0.000	0.000
70	A	98	LYS	1	0.921	0.967	22.043	0.058	0.058	0.000	0.000	0.000	0.000
71	A	99	VAL	0	0.006	0.015	19.860	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	100	ASP	-1	-0.823	-0.891	22.574	-0.106	-0.106	0.000	0.000	0.000	0.000
73	A	101	LEU	0	-0.028	-0.023	19.871	-0.014	-0.014	0.000	0.000	0.000	0.000
74	A	102	SER	0	-0.079	-0.057	24.201	0.001	0.001	0.000	0.000	0.000	0.000
75	A	103	PRO	0	0.014	0.008	26.355	0.004	0.004	0.000	0.000	0.000	0.000
76	A	104	LYS	1	0.873	0.914	26.662	0.091	0.091	0.000	0.000	0.000	0.000
77	A	105	ASP	-1	-0.807	-0.900	26.650	-0.126	-0.126	0.000	0.000	0.000	0.000
78	A	106	LYS	1	0.799	0.900	21.056	0.165	0.165	0.000	0.000	0.000	0.000
79	A	107	LYS	1	0.850	0.941	17.855	0.309	0.309	0.000	0.000	0.000	0.000
80	A	108	VAL	0	-0.018	-0.021	15.786	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	109	GLU	-1	-0.757	-0.864	17.413	-0.144	-0.144	0.000	0.000	0.000	0.000
82	A	110	LEU	0	-0.032	-0.015	12.332	-0.052	-0.052	0.000	0.000	0.000	0.000
83	A	111	PHE	0	0.008	0.026	15.796	0.021	0.021	0.000	0.000	0.000	0.000
84	A	112	HIS	0	-0.012	-0.022	13.556	-0.029	-0.029	0.000	0.000	0.000	0.000
85	A	113	TYR	0	0.021	0.002	14.904	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	114	GLN	0	0.019	0.006	14.987	0.013	0.013	0.000	0.000	0.000	0.000
87	A	115	ASP	-1	-0.849	-0.928	16.789	0.030	0.030	0.000	0.000	0.000	0.000
88	A	116	GLY	0	0.002	0.019	17.503	0.000	0.000	0.000	0.000	0.000	0.000
89	A	117	ALA	0	-0.065	-0.030	18.719	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	118	PHE	0	-0.027	-0.023	19.134	0.002	0.002	0.000	0.000	0.000	0.000
91	A	119	HIS	0	-0.006	0.007	19.173	0.009	0.009	0.000	0.000	0.000	0.000
92	A	120	THR	0	-0.006	-0.029	19.360	0.003	0.003	0.000	0.000	0.000	0.000
93	A	121	GLU	-1	-0.818	-0.886	19.011	-0.201	-0.201	0.000	0.000	0.000	0.000
94	A	122	TYR	0	-0.068	-0.058	15.845	0.005	0.005	0.000	0.000	0.000	0.000
95	A	123	ASN	0	0.004	0.006	17.999	-0.021	-0.021	0.000	0.000	0.000	0.000
96	A	124	ARG	1	0.881	0.932	18.358	0.175	0.175	0.000	0.000	0.000	0.000
97	A	125	ALA	0	0.060	0.029	19.208	-0.018	-0.018	0.000	0.000	0.000	0.000
98	A	126	VAL	0	0.023	0.016	14.715	-0.030	-0.030	0.000	0.000	0.000	0.000
99	A	127	THR	0	0.002	0.004	14.331	0.008	0.008	0.000	0.000	0.000	0.000
100	A	128	PHE	0	0.053	0.020	7.759	0.062	0.062	0.000	0.000	0.000	0.000
101	A	129	LYS	1	0.996	0.987	11.780	0.144	0.144	0.000	0.000	0.000	0.000
102	A	130	SER	0	0.016	0.014	14.460	0.025	0.025	0.000	0.000	0.000	0.000
103	A	131	ILE	0	0.011	0.017	10.852	0.023	0.023	0.000	0.000	0.000	0.000
104	A	132	VAL	0	-0.012	-0.011	8.937	0.027	0.027	0.000	0.000	0.000	0.000
105	A	133	ALA	0	-0.004	0.005	11.265	0.055	0.055	0.000	0.000	0.000	0.000
106	A	134	PHE	0	0.016	0.007	14.069	0.033	0.033	0.000	0.000	0.000	0.000
107	A	135	LEU	0	-0.029	-0.025	9.094	0.032	0.032	0.000	0.000	0.000	0.000
108	A	136	LYS	1	0.832	0.910	9.115	0.374	0.374	0.000	0.000	0.000	0.000
109	A	137	ASP	-1	-0.824	-0.877	13.878	-0.097	-0.097	0.000	0.000	0.000	0.000
110	A	138	PRO	0	0.025	0.011	17.507	0.009	0.009	0.000	0.000	0.000	0.000
111	A	139	LYS	1	0.816	0.930	15.813	0.092	0.092	0.000	0.000	0.000	0.000
112	A	140	GLY	0	0.028	0.014	21.156	0.009	0.009	0.000	0.000	0.000	0.000
113	A	141	PRO	0	-0.007	-0.004	23.853	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	142	PRO	0	-0.011	-0.003	27.014	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	143	LEU	0	0.001	-0.001	29.687	0.003	0.003	0.000	0.000	0.000	0.000
116	A	144	TRP	0	0.016	0.014	31.775	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:28:MET)