FMO DATABASE

FMODB ID: MNN9Z

Calculation Name: 4HLX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4HLX

Chain ID: A

ChEMBL ID:

UniProt ID: Q77Q82

Base Structure: X-ray

Registration Date: 2023-09-21

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	105
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-864275.65123
FMO2-HF: Nuclear repulsion	821529.905414
FMO2-HF: Total energy	-42745.745816
FMO2-MP2: Total energy	-42870.461372

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:ALA)

Summations of interaction energy for fragment #1(A:4: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.
-18.159	-19.432	9.347	-3.897	-4.176	0.03

Interaction energy analysis for fragmet #1(A:4:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.066 / q_NPA : 0.044

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	6	ILE	0	0.000	-0.009	3.751	0.463	1.637	0.010	-0.527	-0.656	0.001
4	A	7	LYS	1	0.898	0.943	5.845	0.507	0.507	0.000	0.000	0.000	0.000
5	A	8	ASP	-1	-0.762	-0.848	3.593	-0.805	-0.650	0.004	-0.029	-0.130	0.000
6	A	9	TRP	0	-0.001	-0.010	3.608	-0.196	0.065	0.002	-0.056	-0.208	0.000
7	A	10	ILE	0	0.008	-0.002	5.069	-0.177	-0.125	-0.001	-0.002	-0.048	0.000
8	A	11	VAL	0	0.024	0.019	8.509	-0.063	-0.063	0.000	0.000	0.000	0.000
9	A	12	CYS	0	-0.035	-0.015	6.826	-0.083	-0.083	0.000	0.000	0.000	0.000
10	A	13	GLN	0	0.009	0.002	8.743	-0.240	-0.240	0.000	0.000	0.000	0.000
11	A	14	VAL	0	-0.014	0.013	11.000	-0.054	-0.054	0.000	0.000	0.000	0.000
12	A	15	ASN	0	-0.033	-0.016	12.003	-0.055	-0.055	0.000	0.000	0.000	0.000
13	A	16	SER	0	-0.064	-0.035	12.715	-0.015	-0.015	0.000	0.000	0.000	0.000
14	A	17	GLY	0	0.039	0.026	14.633	-0.013	-0.013	0.000	0.000	0.000	0.000
15	A	18	LYS	1	0.838	0.923	11.768	-0.533	-0.533	0.000	0.000	0.000	0.000
16	A	19	PHE	0	-0.019	-0.018	12.975	0.025	0.025	0.000	0.000	0.000	0.000
17	A	20	PRO	0	0.045	0.031	18.438	-0.009	-0.009	0.000	0.000	0.000	0.000
18	A	21	GLY	0	0.040	0.003	21.100	0.012	0.012	0.000	0.000	0.000	0.000
19	A	22	VAL	0	-0.099	-0.046	14.591	0.007	0.007	0.000	0.000	0.000	0.000
20	A	23	GLU	-1	-0.819	-0.895	16.877	0.147	0.147	0.000	0.000	0.000	0.000
21	A	24	TRP	0	0.009	-0.021	13.598	0.001	0.001	0.000	0.000	0.000	0.000
22	A	25	GLU	-1	-0.801	-0.884	19.264	0.075	0.075	0.000	0.000	0.000	0.000
23	A	26	ASP	-1	-0.768	-0.873	20.424	0.028	0.028	0.000	0.000	0.000	0.000
24	A	27	GLU	-1	-0.908	-0.936	21.627	0.032	0.032	0.000	0.000	0.000	0.000
25	A	28	GLU	-1	-0.902	-0.961	21.590	0.008	0.008	0.000	0.000	0.000	0.000
26	A	29	ARG	1	0.844	0.929	16.802	-0.069	-0.069	0.000	0.000	0.000	0.000
27	A	30	THR	0	-0.032	-0.016	16.574	-0.010	-0.010	0.000	0.000	0.000	0.000
28	A	31	ARG	1	0.761	0.845	17.005	-0.049	-0.049	0.000	0.000	0.000	0.000
29	A	32	PHE	0	0.001	0.006	12.598	0.014	0.014	0.000	0.000	0.000	0.000
30	A	33	ARG	1	0.819	0.895	17.472	-0.104	-0.104	0.000	0.000	0.000	0.000
31	A	34	ILE	0	-0.036	-0.030	14.044	0.041	0.041	0.000	0.000	0.000	0.000
32	A	35	PRO	0	0.043	0.035	18.098	-0.022	-0.022	0.000	0.000	0.000	0.000
33	A	36	VAL	0	-0.066	-0.053	20.045	0.028	0.028	0.000	0.000	0.000	0.000
34	A	37	THR	0	0.002	0.007	22.451	-0.015	-0.015	0.000	0.000	0.000	0.000
35	A	38	PRO	0	-0.021	-0.015	25.250	0.017	0.017	0.000	0.000	0.000	0.000
36	A	39	LEU	0	-0.024	-0.013	25.444	0.000	0.000	0.000	0.000	0.000	0.000
37	A	40	ALA	0	0.006	0.010	28.311	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	41	ASP	-1	-0.851	-0.918	30.053	0.095	0.095	0.000	0.000	0.000	0.000
39	A	42	PRO	0	0.043	0.007	31.606	0.006	0.006	0.000	0.000	0.000	0.000
40	A	43	CYS	0	-0.003	0.016	30.643	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	44	PHE	0	-0.063	-0.031	24.224	0.015	0.015	0.000	0.000	0.000	0.000
42	A	45	GLU	-1	-0.718	-0.823	25.460	0.141	0.141	0.000	0.000	0.000	0.000
43	A	46	TRP	0	0.013	-0.002	20.657	0.009	0.009	0.000	0.000	0.000	0.000
44	A	47	ARG	1	0.840	0.890	21.414	-0.123	-0.123	0.000	0.000	0.000	0.000
45	A	48	ARG	1	0.866	0.945	20.578	-0.133	-0.133	0.000	0.000	0.000	0.000
46	A	49	ASP	-1	-0.778	-0.893	19.975	0.198	0.198	0.000	0.000	0.000	0.000
47	A	50	GLY	0	0.016	-0.006	20.169	0.000	0.000	0.000	0.000	0.000	0.000
48	A	51	GLU	-1	-0.810	-0.863	17.711	0.393	0.393	0.000	0.000	0.000	0.000
49	A	52	LEU	0	0.052	0.033	12.026	0.056	0.056	0.000	0.000	0.000	0.000
50	A	53	GLY	0	-0.002	-0.011	13.617	0.103	0.103	0.000	0.000	0.000	0.000
51	A	54	VAL	0	-0.039	-0.021	15.070	0.046	0.046	0.000	0.000	0.000	0.000
52	A	55	VAL	0	0.010	0.005	11.357	0.044	0.044	0.000	0.000	0.000	0.000
53	A	56	TYR	0	0.019	-0.029	8.870	0.201	0.201	0.000	0.000	0.000	0.000
54	A	57	ILE	0	-0.096	-0.043	10.458	0.189	0.189	0.000	0.000	0.000	0.000
55	A	58	ARG	1	0.830	0.902	12.361	-0.459	-0.459	0.000	0.000	0.000	0.000
56	A	59	GLU	-1	-0.780	-0.868	7.614	1.299	1.299	0.000	0.000	0.000	0.000
57	A	60	ARG	1	0.775	0.877	2.007	-17.580	-20.495	9.332	-3.283	-3.134	0.029
58	A	61	GLY	0	0.072	0.024	7.169	-0.483	-0.483	0.000	0.000	0.000	0.000
59	A	62	ASN	0	0.007	0.001	6.310	0.405	0.405	0.000	0.000	0.000	0.000
60	A	63	MET	0	-0.069	-0.013	8.375	-0.174	-0.174	0.000	0.000	0.000	0.000
61	A	64	PRO	0	-0.006	0.034	10.642	-0.066	-0.066	0.000	0.000	0.000	0.000
62	A	65	VAL	0	0.020	-0.005	13.512	-0.077	-0.077	0.000	0.000	0.000	0.000
63	A	66	ASP	-1	-0.766	-0.866	17.300	0.266	0.266	0.000	0.000	0.000	0.000
64	A	67	ALA	0	0.020	-0.011	19.722	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	68	SER	0	-0.091	-0.074	17.539	-0.020	-0.020	0.000	0.000	0.000	0.000
66	A	69	PHE	0	0.071	0.024	17.461	0.018	0.018	0.000	0.000	0.000	0.000
67	A	70	LYS	1	0.931	0.996	21.347	-0.197	-0.197	0.000	0.000	0.000	0.000
68	A	71	GLY	0	0.067	0.030	24.572	-0.011	-0.011	0.000	0.000	0.000	0.000
69	A	72	THR	0	0.051	0.012	21.280	0.023	0.023	0.000	0.000	0.000	0.000
70	A	73	ARG	1	0.877	0.948	20.412	-0.175	-0.175	0.000	0.000	0.000	0.000
71	A	74	GLY	0	0.063	0.025	16.643	0.013	0.013	0.000	0.000	0.000	0.000
72	A	75	ARG	1	0.851	0.924	15.702	-0.173	-0.173	0.000	0.000	0.000	0.000
73	A	76	ARG	1	0.921	0.971	16.815	-0.225	-0.225	0.000	0.000	0.000	0.000
74	A	77	ARG	1	0.887	0.940	14.259	-0.393	-0.393	0.000	0.000	0.000	0.000
75	A	78	MET	0	0.070	0.043	11.348	0.021	0.021	0.000	0.000	0.000	0.000
76	A	79	LEU	0	0.010	0.008	13.121	-0.022	-0.022	0.000	0.000	0.000	0.000
77	A	80	ALA	0	-0.033	-0.007	15.822	-0.044	-0.044	0.000	0.000	0.000	0.000
78	A	81	ALA	0	0.013	0.002	10.494	-0.052	-0.052	0.000	0.000	0.000	0.000
79	A	82	LEU	0	0.034	0.007	10.398	-0.070	-0.070	0.000	0.000	0.000	0.000
80	A	83	ARG	1	0.773	0.847	12.757	-0.202	-0.202	0.000	0.000	0.000	0.000
81	A	84	ARG	1	0.851	0.930	12.562	-0.149	-0.149	0.000	0.000	0.000	0.000
82	A	85	THR	0	-0.013	0.003	9.452	-0.083	-0.083	0.000	0.000	0.000	0.000
83	A	86	ARG	1	1.038	1.000	11.873	0.226	0.226	0.000	0.000	0.000	0.000
84	A	87	GLY	0	-0.017	0.000	10.963	0.011	0.011	0.000	0.000	0.000	0.000
85	A	88	LEU	0	0.000	0.012	10.878	0.025	0.025	0.000	0.000	0.000	0.000
86	A	89	GLN	0	0.003	-0.002	13.965	-0.034	-0.034	0.000	0.000	0.000	0.000
87	A	90	GLU	-1	-0.760	-0.823	17.679	0.128	0.128	0.000	0.000	0.000	0.000
88	A	91	ILE	0	-0.034	-0.029	19.647	-0.018	-0.018	0.000	0.000	0.000	0.000
89	A	92	GLY	0	0.047	0.029	22.496	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	93	LYS	1	0.916	0.954	23.074	-0.064	-0.064	0.000	0.000	0.000	0.000
91	A	94	GLY	0	0.029	0.022	25.285	-0.011	-0.011	0.000	0.000	0.000	0.000
92	A	95	ILE	0	-0.048	-0.020	27.167	0.012	0.012	0.000	0.000	0.000	0.000
93	A	96	SER	0	-0.025	-0.024	28.287	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	97	GLN	0	0.009	-0.013	30.148	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	98	ASP	-1	-0.807	-0.863	30.077	0.087	0.087	0.000	0.000	0.000	0.000
96	A	99	GLY	0	0.045	0.029	31.744	0.003	0.003	0.000	0.000	0.000	0.000
97	A	100	HIS	0	0.019	0.013	25.987	0.003	0.003	0.000	0.000	0.000	0.000
98	A	101	HIS	1	0.795	0.872	26.265	-0.115	-0.115	0.000	0.000	0.000	0.000
99	A	102	PHE	0	-0.010	-0.010	22.184	0.019	0.019	0.000	0.000	0.000	0.000
100	A	103	LEU	0	-0.038	-0.017	19.415	-0.014	-0.014	0.000	0.000	0.000	0.000
101	A	104	VAL	0	0.057	0.023	19.855	0.014	0.014	0.000	0.000	0.000	0.000
102	A	105	PHE	0	-0.019	-0.017	15.543	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	106	ARG	1	0.932	0.962	17.260	0.020	0.020	0.000	0.000	0.000	0.000
104	A	107	VAL	0	0.003	-0.009	11.964	-0.009	-0.009	0.000	0.000	0.000	0.000
105	A	108	ARG	1	0.878	0.946	13.776	0.062	0.062	0.000	0.000	0.000	0.000

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