FMO DATABASE

FMODB ID: 767RK

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

Total energy (hartree)

FMO2-HF: Electronic energy	-981715.646611
FMO2-HF: Nuclear repulsion	934916.953572
FMO2-HF: Total energy	-46798.693039
FMO2-MP2: Total energy	-46934.602795

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.
-17.538	-10.283	17.132	-7.983	-16.406	-0.063

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 : -0.046

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	-0.043	-0.004	3.103	-2.353	0.108	0.103	-1.133	-1.431	-0.004
4	A	31	GLU	-1	-0.909	-0.956	5.082	0.827	1.007	-0.001	-0.006	-0.173	0.000
5	A	32	ARG	1	0.836	0.912	7.763	0.268	0.268	0.000	0.000	0.000	0.000
6	A	33	ILE	0	-0.013	-0.015	11.296	0.099	0.099	0.000	0.000	0.000	0.000
7	A	34	SER	0	0.064	0.025	13.917	-0.026	-0.026	0.000	0.000	0.000	0.000
8	A	35	ASP	-1	-0.791	-0.885	17.646	0.022	0.022	0.000	0.000	0.000	0.000
9	A	36	PRO	0	-0.024	-0.042	18.475	0.012	0.012	0.000	0.000	0.000	0.000
10	A	37	LYS	1	0.868	0.924	20.019	-0.021	-0.021	0.000	0.000	0.000	0.000
11	A	38	ASP	-1	-0.842	-0.917	15.358	0.113	0.113	0.000	0.000	0.000	0.000
12	A	39	LEU	0	0.014	0.014	14.353	0.042	0.042	0.000	0.000	0.000	0.000
13	A	40	LYS	1	0.935	0.967	16.331	-0.031	-0.031	0.000	0.000	0.000	0.000
14	A	41	LYS	1	0.956	0.971	15.893	-0.214	-0.214	0.000	0.000	0.000	0.000
15	A	42	LEU	0	0.034	0.032	10.131	0.032	0.032	0.000	0.000	0.000	0.000
16	A	43	LEU	0	-0.013	-0.017	13.802	0.032	0.032	0.000	0.000	0.000	0.000
17	A	44	ARG	1	0.895	0.947	15.886	-0.121	-0.121	0.000	0.000	0.000	0.000
18	A	45	THR	0	-0.067	-0.035	14.149	0.018	0.018	0.000	0.000	0.000	0.000
19	A	46	ARG	1	0.917	0.955	6.164	-1.361	-1.361	0.000	0.000	0.000	0.000
20	A	47	ASN	0	0.007	-0.003	12.884	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	48	ASN	0	-0.009	0.006	11.316	-0.084	-0.084	0.000	0.000	0.000	0.000
22	A	49	VAL	0	-0.028	-0.012	10.459	0.111	0.111	0.000	0.000	0.000	0.000
23	A	50	LEU	0	-0.003	0.003	10.035	-0.076	-0.076	0.000	0.000	0.000	0.000
24	A	51	VAL	0	-0.007	-0.009	10.249	-0.022	-0.022	0.000	0.000	0.000	0.000
25	A	52	LEU	0	-0.028	-0.008	11.395	0.008	0.008	0.000	0.000	0.000	0.000
26	A	53	TYR	0	0.046	-0.001	12.997	0.004	0.004	0.000	0.000	0.000	0.000
27	A	54	SER	0	0.027	0.004	15.596	-0.015	-0.015	0.000	0.000	0.000	0.000
28	A	55	LYS	1	0.857	0.927	17.447	0.156	0.156	0.000	0.000	0.000	0.000
29	A	56	SER	0	0.022	-0.006	19.174	0.016	0.016	0.000	0.000	0.000	0.000
30	A	57	GLU	-1	-0.870	-0.930	15.318	-0.286	-0.286	0.000	0.000	0.000	0.000
31	A	58	VAL	0	0.041	0.023	16.177	-0.036	-0.036	0.000	0.000	0.000	0.000
32	A	59	ALA	0	-0.102	-0.054	17.626	-0.012	-0.012	0.000	0.000	0.000	0.000
33	A	60	ALA	0	0.028	-0.001	13.455	-0.012	-0.012	0.000	0.000	0.000	0.000
34	A	61	GLU	-1	-0.864	-0.920	12.936	-0.307	-0.307	0.000	0.000	0.000	0.000
35	A	62	ASN	0	-0.042	-0.034	11.834	-0.053	-0.053	0.000	0.000	0.000	0.000
36	A	63	HIS	0	0.037	0.012	11.657	-0.034	-0.034	0.000	0.000	0.000	0.000
37	A	64	LEU	0	0.050	0.028	8.733	-0.207	-0.207	0.000	0.000	0.000	0.000
38	A	65	ARG	1	0.957	0.996	7.044	-0.231	-0.231	0.000	0.000	0.000	0.000
39	A	66	LEU	0	-0.006	0.007	7.026	0.028	0.028	0.000	0.000	0.000	0.000
40	A	67	LEU	0	0.035	0.001	6.893	-0.170	-0.170	0.000	0.000	0.000	0.000
41	A	68	SER	0	0.040	0.018	3.094	-1.821	-1.051	0.065	-0.282	-0.553	0.001
42	A	69	THR	0	-0.045	-0.034	2.057	-6.034	-6.731	5.473	-2.342	-2.435	-0.028
43	A	70	VAL	0	-0.010	-0.015	4.591	-0.417	-0.295	-0.001	-0.006	-0.115	0.000
44	A	71	ALA	0	0.026	0.005	2.396	-0.444	-0.234	2.597	-0.830	-1.977	0.002
45	A	72	GLN	0	0.007	0.007	2.138	-9.061	-4.582	6.297	-4.070	-6.707	-0.038
46	A	73	ALA	0	-0.025	-0.009	3.052	2.595	1.803	0.008	1.197	-0.413	-0.001
47	A	74	VAL	0	-0.028	-0.013	4.836	0.511	0.511	0.000	0.000	0.000	0.000
48	A	75	LYS	1	1.033	1.031	2.295	0.018	0.440	2.580	-0.540	-2.462	0.005
49	A	76	GLY	0	-0.023	-0.010	3.814	-0.177	-0.077	0.011	0.029	-0.140	0.000
50	A	77	GLN	0	-0.006	0.002	6.579	-0.049	-0.049	0.000	0.000	0.000	0.000
51	A	78	GLY	0	0.042	0.034	7.049	-0.089	-0.089	0.000	0.000	0.000	0.000
52	A	79	THR	0	-0.063	-0.023	5.902	0.678	0.678	0.000	0.000	0.000	0.000
53	A	80	ILE	0	0.004	0.005	5.525	-0.423	-0.423	0.000	0.000	0.000	0.000
54	A	81	CYS	0	-0.056	-0.002	5.961	-0.055	-0.055	0.000	0.000	0.000	0.000
55	A	82	TRP	0	0.058	0.008	8.416	0.028	0.028	0.000	0.000	0.000	0.000
56	A	83	VAL	0	0.026	0.016	11.144	0.068	0.068	0.000	0.000	0.000	0.000
57	A	84	ASP	-1	-0.794	-0.900	14.737	-0.232	-0.232	0.000	0.000	0.000	0.000
58	A	85	CYS	0	-0.018	-0.017	17.043	0.033	0.033	0.000	0.000	0.000	0.000
59	A	86	GLY	0	0.037	0.024	20.197	0.023	0.023	0.000	0.000	0.000	0.000
60	A	87	ASP	-1	-0.781	-0.864	19.767	-0.093	-0.093	0.000	0.000	0.000	0.000
61	A	88	ALA	0	-0.012	-0.021	21.807	0.005	0.005	0.000	0.000	0.000	0.000
62	A	89	GLU	-1	-0.954	-0.975	22.167	-0.040	-0.040	0.000	0.000	0.000	0.000
63	A	90	SER	0	-0.022	-0.021	19.038	0.004	0.004	0.000	0.000	0.000	0.000
64	A	91	ARG	1	0.886	0.955	21.035	0.085	0.085	0.000	0.000	0.000	0.000
65	A	92	LYS	1	0.953	0.967	23.802	0.029	0.029	0.000	0.000	0.000	0.000
66	A	93	LEU	0	0.022	0.023	17.364	0.011	0.011	0.000	0.000	0.000	0.000
67	A	95	LYS	1	0.996	1.005	21.628	0.042	0.042	0.000	0.000	0.000	0.000
68	A	96	LYS	1	0.854	0.924	22.280	0.005	0.005	0.000	0.000	0.000	0.000
69	A	97	MET	0	-0.056	-0.029	18.792	0.016	0.016	0.000	0.000	0.000	0.000
70	A	98	LYS	1	0.915	0.966	22.193	0.039	0.039	0.000	0.000	0.000	0.000
71	A	99	VAL	0	0.000	0.015	19.988	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	100	ASP	-1	-0.823	-0.883	22.781	-0.086	-0.086	0.000	0.000	0.000	0.000
73	A	101	LEU	0	-0.035	-0.027	19.945	-0.010	-0.010	0.000	0.000	0.000	0.000
74	A	102	SER	0	-0.076	-0.061	24.381	0.000	0.000	0.000	0.000	0.000	0.000
75	A	103	PRO	0	0.010	0.012	26.377	0.004	0.004	0.000	0.000	0.000	0.000
76	A	104	LYS	1	0.895	0.915	27.027	0.076	0.076	0.000	0.000	0.000	0.000
77	A	105	ASP	-1	-0.867	-0.915	26.673	-0.103	-0.103	0.000	0.000	0.000	0.000
78	A	106	LYS	1	0.792	0.890	21.503	0.148	0.148	0.000	0.000	0.000	0.000
79	A	107	LYS	1	0.915	0.977	17.975	0.244	0.244	0.000	0.000	0.000	0.000
80	A	108	VAL	0	-0.009	-0.029	15.938	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	109	GLU	-1	-0.779	-0.874	17.695	-0.127	-0.127	0.000	0.000	0.000	0.000
82	A	110	LEU	0	-0.019	-0.002	12.287	-0.038	-0.038	0.000	0.000	0.000	0.000
83	A	111	PHE	0	0.016	0.018	15.466	0.024	0.024	0.000	0.000	0.000	0.000
84	A	112	HIS	0	-0.015	-0.020	13.991	-0.030	-0.030	0.000	0.000	0.000	0.000
85	A	113	TYR	0	0.011	0.004	15.124	0.004	0.004	0.000	0.000	0.000	0.000
86	A	114	GLN	0	0.022	0.008	15.374	0.011	0.011	0.000	0.000	0.000	0.000
87	A	115	ASP	-1	-0.847	-0.931	17.017	0.052	0.052	0.000	0.000	0.000	0.000
88	A	116	GLY	0	-0.006	0.009	17.547	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	117	ALA	0	-0.063	-0.031	18.826	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	118	PHE	0	-0.041	-0.025	19.753	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	119	HIS	0	0.003	0.009	19.421	0.012	0.012	0.000	0.000	0.000	0.000
92	A	120	THR	0	-0.002	-0.016	19.705	0.003	0.003	0.000	0.000	0.000	0.000
93	A	121	GLU	-1	-0.839	-0.893	19.204	-0.178	-0.178	0.000	0.000	0.000	0.000
94	A	122	TYR	0	-0.097	-0.079	15.650	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	123	ASN	0	0.022	0.010	18.382	-0.015	-0.015	0.000	0.000	0.000	0.000
96	A	124	ARG	1	0.891	0.957	18.577	0.199	0.199	0.000	0.000	0.000	0.000
97	A	125	ALA	0	0.047	0.022	18.906	-0.012	-0.012	0.000	0.000	0.000	0.000
98	A	126	VAL	0	0.026	0.020	14.181	-0.038	-0.038	0.000	0.000	0.000	0.000
99	A	127	THR	0	0.010	0.001	14.085	0.005	0.005	0.000	0.000	0.000	0.000
100	A	128	PHE	0	0.062	0.030	7.752	0.055	0.055	0.000	0.000	0.000	0.000
101	A	129	LYS	1	1.000	0.986	11.718	0.189	0.189	0.000	0.000	0.000	0.000
102	A	130	SER	0	-0.006	0.009	14.500	0.027	0.027	0.000	0.000	0.000	0.000
103	A	131	ILE	0	0.024	0.017	10.894	0.022	0.022	0.000	0.000	0.000	0.000
104	A	132	VAL	0	-0.018	-0.009	9.063	0.021	0.021	0.000	0.000	0.000	0.000
105	A	133	ALA	0	0.002	-0.003	11.440	0.061	0.061	0.000	0.000	0.000	0.000
106	A	134	PHE	0	-0.006	0.000	14.053	0.043	0.043	0.000	0.000	0.000	0.000
107	A	135	LEU	0	-0.014	-0.009	9.050	0.039	0.039	0.000	0.000	0.000	0.000
108	A	136	LYS	1	0.845	0.921	9.072	0.504	0.504	0.000	0.000	0.000	0.000
109	A	137	ASP	-1	-0.852	-0.898	13.656	-0.113	-0.113	0.000	0.000	0.000	0.000
110	A	138	PRO	0	0.018	0.008	17.341	0.010	0.010	0.000	0.000	0.000	0.000
111	A	139	LYS	1	0.824	0.913	15.987	0.112	0.112	0.000	0.000	0.000	0.000
112	A	140	GLY	0	0.025	0.014	21.435	0.010	0.010	0.000	0.000	0.000	0.000
113	A	141	PRO	0	0.003	0.001	24.250	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	142	PRO	0	0.002	0.003	27.414	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	143	LEU	0	-0.004	-0.006	29.558	0.003	0.003	0.000	0.000	0.000	0.000
116	A	144	TRP	0	0.020	0.019	31.989	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)