FMO DATABASE

FMODB ID: MNY7Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-980691.738554
FMO2-HF: Nuclear repulsion	933893.568936
FMO2-HF: Total energy	-46798.169618
FMO2-MP2: Total energy	-46934.053627

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.
-17.555	-13.971	23.388	-8.796	-18.173	-0.068

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 : -0.078 / 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

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	30	ILE	0	-0.042	-0.002	3.025	-2.937	-0.259	0.151	-1.325	-1.504	-0.006
4	A	31	GLU	-1	-0.918	-0.962	5.026	0.715	0.891	-0.001	-0.006	-0.168	0.000
5	A	32	ARG	1	0.932	0.971	7.618	0.344	0.344	0.000	0.000	0.000	0.000
6	A	33	ILE	0	-0.001	-0.011	11.179	0.101	0.101	0.000	0.000	0.000	0.000
7	A	34	SER	0	0.051	0.017	13.791	-0.025	-0.025	0.000	0.000	0.000	0.000
8	A	35	ASP	-1	-0.797	-0.890	17.524	0.015	0.015	0.000	0.000	0.000	0.000
9	A	36	PRO	0	-0.032	-0.040	18.340	0.013	0.013	0.000	0.000	0.000	0.000
10	A	37	LYS	1	0.866	0.921	19.898	-0.016	-0.016	0.000	0.000	0.000	0.000
11	A	38	ASP	-1	-0.820	-0.902	15.232	0.077	0.077	0.000	0.000	0.000	0.000
12	A	39	LEU	0	0.016	0.011	14.169	0.042	0.042	0.000	0.000	0.000	0.000
13	A	40	LYS	1	0.916	0.960	16.241	-0.033	-0.033	0.000	0.000	0.000	0.000
14	A	41	LYS	1	0.952	0.971	15.859	-0.212	-0.212	0.000	0.000	0.000	0.000
15	A	42	LEU	0	0.032	0.023	10.054	0.041	0.041	0.000	0.000	0.000	0.000
16	A	43	LEU	0	-0.008	-0.016	13.861	0.042	0.042	0.000	0.000	0.000	0.000
17	A	44	ARG	1	0.935	0.969	15.926	-0.133	-0.133	0.000	0.000	0.000	0.000
18	A	45	THR	0	-0.076	-0.039	14.177	0.021	0.021	0.000	0.000	0.000	0.000
19	A	46	ARG	1	0.895	0.948	6.403	-1.365	-1.365	0.000	0.000	0.000	0.000
20	A	47	ASN	0	0.078	0.041	13.022	-0.041	-0.041	0.000	0.000	0.000	0.000
21	A	48	ASN	0	-0.013	0.013	11.375	-0.097	-0.097	0.000	0.000	0.000	0.000
22	A	49	VAL	0	-0.030	-0.011	10.623	0.127	0.127	0.000	0.000	0.000	0.000
23	A	50	LEU	0	-0.005	0.001	10.168	-0.077	-0.077	0.000	0.000	0.000	0.000
24	A	51	VAL	0	-0.005	-0.008	10.289	-0.032	-0.032	0.000	0.000	0.000	0.000
25	A	52	LEU	0	-0.020	-0.008	11.486	0.012	0.012	0.000	0.000	0.000	0.000
26	A	53	TYR	0	0.046	0.018	13.051	0.001	0.001	0.000	0.000	0.000	0.000
27	A	54	SER	0	0.004	-0.011	15.548	0.001	0.001	0.000	0.000	0.000	0.000
28	A	55	LYS	1	0.924	0.973	17.477	0.166	0.166	0.000	0.000	0.000	0.000
29	A	56	SER	0	0.040	0.010	19.194	0.015	0.015	0.000	0.000	0.000	0.000
30	A	57	GLU	-1	-0.866	-0.932	15.212	-0.323	-0.323	0.000	0.000	0.000	0.000
31	A	58	VAL	0	0.047	0.025	16.197	-0.038	-0.038	0.000	0.000	0.000	0.000
32	A	59	ALA	0	-0.093	-0.043	17.643	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	60	ALA	0	0.004	-0.007	13.468	-0.010	-0.010	0.000	0.000	0.000	0.000
34	A	61	GLU	-1	-0.885	-0.927	12.953	-0.350	-0.350	0.000	0.000	0.000	0.000
35	A	62	ASN	0	-0.025	-0.028	11.850	-0.059	-0.059	0.000	0.000	0.000	0.000
36	A	63	HIS	0	0.030	0.010	11.668	-0.037	-0.037	0.000	0.000	0.000	0.000
37	A	64	LEU	0	0.048	0.027	8.680	-0.200	-0.200	0.000	0.000	0.000	0.000
38	A	65	ARG	1	0.963	1.004	7.059	-0.183	-0.183	0.000	0.000	0.000	0.000
39	A	66	LEU	0	-0.012	0.002	7.034	0.021	0.021	0.000	0.000	0.000	0.000
40	A	67	LEU	0	0.033	-0.001	6.898	-0.166	-0.166	0.000	0.000	0.000	0.000
41	A	68	SER	0	0.042	0.020	3.125	-1.802	-1.037	0.058	-0.282	-0.542	0.001
42	A	69	THR	0	-0.045	-0.036	2.051	-6.048	-6.806	5.520	-2.322	-2.440	-0.027
43	A	70	VAL	0	-0.008	-0.013	4.582	-0.382	-0.259	-0.001	-0.006	-0.115	0.000
44	A	71	ALA	0	0.030	0.006	2.260	-0.416	-0.455	3.232	-1.054	-2.138	0.002
45	A	72	GLN	0	-0.003	0.002	1.998	-8.970	-6.138	10.325	-5.301	-7.855	-0.042
46	A	73	ALA	0	-0.026	-0.014	2.897	3.451	1.795	-0.015	2.097	-0.426	-0.001
47	A	74	VAL	0	-0.033	-0.008	4.764	0.348	0.446	-0.001	-0.006	-0.090	0.000
48	A	75	LYS	1	1.006	1.018	2.093	0.085	-0.655	4.110	-0.612	-2.759	0.005
49	A	76	GLY	0	-0.032	-0.019	3.820	-0.249	-0.144	0.010	0.021	-0.136	0.000
50	A	77	GLN	0	-0.017	-0.012	6.692	-0.083	-0.083	0.000	0.000	0.000	0.000
51	A	78	GLY	0	0.032	0.027	7.117	-0.124	-0.124	0.000	0.000	0.000	0.000
52	A	79	THR	0	-0.058	-0.020	5.904	0.732	0.732	0.000	0.000	0.000	0.000
53	A	80	ILE	0	0.008	0.006	5.580	-0.416	-0.416	0.000	0.000	0.000	0.000
54	A	81	CYS	0	-0.054	-0.001	5.933	-0.123	-0.123	0.000	0.000	0.000	0.000
55	A	82	TRP	0	0.030	0.001	8.379	0.050	0.050	0.000	0.000	0.000	0.000
56	A	83	VAL	0	0.020	0.010	11.119	0.065	0.065	0.000	0.000	0.000	0.000
57	A	84	ASP	-1	-0.803	-0.904	14.690	-0.250	-0.250	0.000	0.000	0.000	0.000
58	A	85	CYS	0	-0.038	-0.031	17.004	0.036	0.036	0.000	0.000	0.000	0.000
59	A	86	GLY	0	0.014	0.017	20.156	0.025	0.025	0.000	0.000	0.000	0.000
60	A	87	ASP	-1	-0.826	-0.901	19.808	-0.110	-0.110	0.000	0.000	0.000	0.000
61	A	88	ALA	0	-0.031	-0.028	21.735	0.007	0.007	0.000	0.000	0.000	0.000
62	A	89	GLU	-1	-0.968	-0.980	22.202	-0.053	-0.053	0.000	0.000	0.000	0.000
63	A	90	SER	0	-0.022	-0.023	18.913	0.004	0.004	0.000	0.000	0.000	0.000
64	A	91	ARG	1	0.924	0.975	20.947	0.095	0.095	0.000	0.000	0.000	0.000
65	A	92	LYS	1	0.943	0.959	23.740	0.040	0.040	0.000	0.000	0.000	0.000
66	A	93	LEU	0	0.037	0.024	17.172	0.013	0.013	0.000	0.000	0.000	0.000
67	A	95	LYS	1	0.982	0.993	21.594	0.047	0.047	0.000	0.000	0.000	0.000
68	A	96	LYS	1	0.853	0.928	22.882	0.007	0.007	0.000	0.000	0.000	0.000
69	A	97	MET	0	-0.059	-0.028	18.821	0.016	0.016	0.000	0.000	0.000	0.000
70	A	98	LYS	1	0.922	0.970	22.173	0.041	0.041	0.000	0.000	0.000	0.000
71	A	99	VAL	0	-0.002	0.016	19.948	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	100	ASP	-1	-0.826	-0.891	22.803	-0.090	-0.090	0.000	0.000	0.000	0.000
73	A	101	LEU	0	-0.039	-0.025	20.104	-0.010	-0.010	0.000	0.000	0.000	0.000
74	A	102	SER	0	-0.086	-0.066	24.431	0.000	0.000	0.000	0.000	0.000	0.000
75	A	103	PRO	0	0.005	0.011	26.391	0.004	0.004	0.000	0.000	0.000	0.000
76	A	104	LYS	1	0.962	0.956	27.106	0.072	0.072	0.000	0.000	0.000	0.000
77	A	105	ASP	-1	-0.901	-0.931	26.672	-0.115	-0.115	0.000	0.000	0.000	0.000
78	A	106	LYS	1	0.800	0.897	21.899	0.148	0.148	0.000	0.000	0.000	0.000
79	A	107	LYS	1	0.927	0.961	18.776	0.241	0.241	0.000	0.000	0.000	0.000
80	A	108	VAL	0	0.001	-0.019	16.061	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	109	GLU	-1	-0.803	-0.905	17.763	-0.131	-0.131	0.000	0.000	0.000	0.000
82	A	110	LEU	0	-0.033	-0.014	12.085	-0.037	-0.037	0.000	0.000	0.000	0.000
83	A	111	PHE	0	0.006	0.018	15.535	0.026	0.026	0.000	0.000	0.000	0.000
84	A	112	HIS	0	-0.007	-0.028	13.949	-0.035	-0.035	0.000	0.000	0.000	0.000
85	A	113	TYR	0	-0.006	-0.017	15.074	0.012	0.012	0.000	0.000	0.000	0.000
86	A	114	GLN	0	0.020	0.001	15.371	0.023	0.023	0.000	0.000	0.000	0.000
87	A	115	ASP	-1	-0.885	-0.952	17.169	0.084	0.084	0.000	0.000	0.000	0.000
88	A	116	GLY	0	-0.020	-0.001	17.535	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	117	ALA	0	-0.065	-0.033	18.844	-0.011	-0.011	0.000	0.000	0.000	0.000
90	A	118	PHE	0	-0.036	-0.022	19.760	0.001	0.001	0.000	0.000	0.000	0.000
91	A	119	HIS	0	0.003	0.009	19.506	0.013	0.013	0.000	0.000	0.000	0.000
92	A	120	THR	0	-0.005	-0.018	19.695	0.001	0.001	0.000	0.000	0.000	0.000
93	A	121	GLU	-1	-0.837	-0.891	19.299	-0.173	-0.173	0.000	0.000	0.000	0.000
94	A	122	TYR	0	-0.085	-0.075	16.134	0.001	0.001	0.000	0.000	0.000	0.000
95	A	123	ASN	0	0.019	0.010	18.341	-0.014	-0.014	0.000	0.000	0.000	0.000
96	A	124	ARG	1	0.980	1.000	18.549	0.183	0.183	0.000	0.000	0.000	0.000
97	A	125	ALA	0	0.032	0.015	18.732	-0.013	-0.013	0.000	0.000	0.000	0.000
98	A	126	VAL	0	0.033	0.020	14.104	-0.035	-0.035	0.000	0.000	0.000	0.000
99	A	127	THR	0	0.023	0.009	14.088	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	128	PHE	0	0.072	0.034	7.751	0.058	0.058	0.000	0.000	0.000	0.000
101	A	129	LYS	1	0.995	0.981	11.709	0.192	0.192	0.000	0.000	0.000	0.000
102	A	130	SER	0	-0.025	0.000	14.487	0.033	0.033	0.000	0.000	0.000	0.000
103	A	131	ILE	0	0.027	0.018	10.873	0.026	0.026	0.000	0.000	0.000	0.000
104	A	132	VAL	0	-0.013	-0.005	8.976	0.032	0.032	0.000	0.000	0.000	0.000
105	A	133	ALA	0	0.000	-0.007	11.343	0.067	0.067	0.000	0.000	0.000	0.000
106	A	134	PHE	0	-0.015	-0.003	14.056	0.044	0.044	0.000	0.000	0.000	0.000
107	A	135	LEU	0	-0.010	-0.004	9.033	0.040	0.040	0.000	0.000	0.000	0.000
108	A	136	LYS	1	0.915	0.967	10.291	0.370	0.370	0.000	0.000	0.000	0.000
109	A	137	ASP	-1	-0.911	-0.934	13.626	-0.076	-0.076	0.000	0.000	0.000	0.000
110	A	138	PRO	0	0.008	0.017	17.311	0.013	0.013	0.000	0.000	0.000	0.000
111	A	139	LYS	1	0.804	0.892	15.821	0.070	0.070	0.000	0.000	0.000	0.000
112	A	140	GLY	0	0.024	0.014	21.436	0.010	0.010	0.000	0.000	0.000	0.000
113	A	141	PRO	0	0.000	0.001	24.268	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	142	PRO	0	0.006	0.000	27.435	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	143	LEU	0	0.003	-0.001	29.564	0.003	0.003	0.000	0.000	0.000	0.000
116	A	144	TRP	0	0.009	0.014	31.799	0.004	0.004	0.000	0.000	0.000	0.000

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