FMO DATABASE

FMODB ID: 14QNZ

Calculation Name: 1JRH-I-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1JRH

Chain ID: I

ChEMBL ID:

UniProt ID: P01869

Base Structure: X-ray

Registration Date: 2023-06-21

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	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	94
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-682406.957672
FMO2-HF: Nuclear repulsion	644160.853692
FMO2-HF: Total energy	-38246.10398
FMO2-MP2: Total energy	-38356.671613

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(I:11:SER)

Summations of interaction energy for fragment #1(I:11:SER)

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.
-10.112	-8.423	-0.015	-0.7	-0.974	0

Interaction energy analysis for fragmet #1(I:11:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.038 / q_NPA : -0.037

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].
3	I	13	PRO	0	0.031	0.023	3.857	-1.783	-0.298	-0.015	-0.656	-0.814
4	I	14	THR	0	0.023	0.006	6.570	0.455	0.455	0.000	0.000	0.000
5	I	15	PRO	0	-0.007	0.004	8.369	0.044	0.044	0.000	0.000	0.000
6	I	16	THR	0	-0.045	-0.022	12.116	-0.059	-0.059	0.000	0.000	0.000
7	I	17	ASN	0	0.013	-0.001	14.722	0.063	0.063	0.000	0.000	0.000
8	I	18	VAL	0	0.006	0.003	16.471	0.041	0.041	0.000	0.000	0.000
9	I	19	THR	0	0.023	0.023	19.168	0.010	0.010	0.000	0.000	0.000
10	I	20	ILE	0	-0.015	-0.012	22.959	0.013	0.013	0.000	0.000	0.000
11	I	21	GLU	-1	-0.917	-0.965	25.500	-0.200	-0.200	0.000	0.000	0.000
12	I	22	SER	0	0.001	-0.015	28.829	0.012	0.012	0.000	0.000	0.000
13	I	23	TYR	0	0.006	0.041	32.170	0.004	0.004	0.000	0.000	0.000
14	I	24	ASN	0	-0.012	-0.014	35.499	0.007	0.007	0.000	0.000	0.000
15	I	25	MET	0	-0.010	-0.018	35.676	-0.010	-0.010	0.000	0.000	0.000
16	I	26	ASN	0	0.010	0.015	32.337	0.015	0.015	0.000	0.000	0.000
17	I	27	PRO	0	0.031	0.024	28.797	-0.007	-0.007	0.000	0.000	0.000
18	I	28	ILE	0	-0.019	0.002	25.994	0.013	0.013	0.000	0.000	0.000
19	I	29	VAL	0	-0.030	-0.005	20.795	-0.016	-0.016	0.000	0.000	0.000
20	I	30	TYR	0	0.032	0.010	22.223	0.024	0.024	0.000	0.000	0.000
21	I	31	TRP	0	-0.054	-0.017	15.985	-0.013	-0.013	0.000	0.000	0.000
22	I	32	GLU	-1	-0.871	-0.941	17.399	-0.392	-0.392	0.000	0.000	0.000
23	I	33	TYR	0	-0.047	-0.049	8.747	-0.041	-0.041	0.000	0.000	0.000
24	I	34	GLN	0	-0.009	0.015	9.807	-0.219	-0.219	0.000	0.000	0.000
25	I	35	ILE	0	0.026	0.008	14.110	0.067	0.067	0.000	0.000	0.000
26	I	36	MET	0	-0.019	-0.019	7.660	-0.100	-0.100	0.000	0.000	0.000
27	I	37	PRO	0	-0.005	0.003	11.444	0.044	0.044	0.000	0.000	0.000
28	I	38	GLN	0	-0.036	-0.016	11.871	0.069	0.069	0.000	0.000	0.000
29	I	39	VAL	0	0.037	0.005	14.161	-0.093	-0.093	0.000	0.000	0.000
30	I	40	PRO	0	-0.026	-0.002	12.006	0.083	0.083	0.000	0.000	0.000
31	I	41	VAL	0	-0.040	-0.003	13.145	-0.029	-0.029	0.000	0.000	0.000
32	I	42	PHE	0	0.008	-0.005	13.144	-0.009	-0.009	0.000	0.000	0.000
33	I	43	THR	0	0.003	0.001	15.014	0.091	0.091	0.000	0.000	0.000
34	I	44	VAL	0	-0.022	-0.013	16.238	-0.074	-0.074	0.000	0.000	0.000
35	I	45	GLU	-1	-0.702	-0.821	16.833	-0.069	-0.069	0.000	0.000	0.000
36	I	46	VAL	0	0.044	0.014	20.267	-0.046	-0.046	0.000	0.000	0.000
37	I	47	LYS	1	0.844	0.937	22.650	0.156	0.156	0.000	0.000	0.000
38	I	48	ASN	0	0.030	0.012	25.040	-0.014	-0.014	0.000	0.000	0.000
39	I	49	TYR	0	-0.061	-0.041	27.663	0.007	0.007	0.000	0.000	0.000
40	I	50	GLY	0	0.069	0.041	29.708	-0.005	-0.005	0.000	0.000	0.000
41	I	51	VAL	0	-0.032	0.003	32.990	0.006	0.006	0.000	0.000	0.000
42	I	52	LYS	1	0.947	0.968	33.042	0.058	0.058	0.000	0.000	0.000
43	I	53	ASN	0	-0.011	-0.029	29.183	-0.007	-0.007	0.000	0.000	0.000
44	I	54	SER	0	0.004	0.019	26.644	0.003	0.003	0.000	0.000	0.000
45	I	55	GLU	-1	-0.907	-0.953	24.370	-0.014	-0.014	0.000	0.000	0.000
46	I	56	TRP	0	-0.048	-0.026	20.041	-0.021	-0.021	0.000	0.000	0.000
47	I	57	ILE	0	0.033	0.024	22.462	0.024	0.024	0.000	0.000	0.000
48	I	58	ASP	-1	-0.913	-0.966	19.788	0.001	0.001	0.000	0.000	0.000
49	I	59	ALA	0	-0.011	-0.003	22.077	0.004	0.004	0.000	0.000	0.000
50	I	60	CYS	0	-0.057	-0.029	21.345	0.036	0.036	0.000	0.000	0.000
51	I	61	ILE	0	0.036	0.020	18.818	-0.016	-0.016	0.000	0.000	0.000
52	I	62	ASN	0	-0.066	-0.050	16.776	0.041	0.041	0.000	0.000	0.000
53	I	63	ILE	0	0.027	0.046	17.970	0.026	0.026	0.000	0.000	0.000
54	I	64	SER	0	-0.006	-0.023	17.885	-0.019	-0.019	0.000	0.000	0.000
55	I	65	HIS	0	-0.023	-0.002	18.797	-0.015	-0.015	0.000	0.000	0.000
56	I	66	HIS	0	-0.028	-0.021	16.970	-0.039	-0.039	0.000	0.000	0.000
57	I	67	TYR	0	0.071	0.020	20.510	-0.017	-0.017	0.000	0.000	0.000
58	I	69	ASN	0	-0.009	0.016	24.113	-0.014	-0.014	0.000	0.000	0.000
59	I	70	ILE	0	0.047	0.000	24.650	0.008	0.008	0.000	0.000	0.000
60	I	71	SER	0	0.033	-0.017	27.909	0.000	0.000	0.000	0.000	0.000
61	I	72	ASP	-1	-0.948	-0.974	30.220	-0.048	-0.048	0.000	0.000	0.000
62	I	73	HIS	0	-0.035	-0.009	27.017	0.001	0.001	0.000	0.000	0.000
63	I	74	VAL	0	-0.045	-0.004	30.088	-0.010	-0.010	0.000	0.000	0.000
64	I	75	GLY	0	0.013	-0.017	32.200	0.011	0.011	0.000	0.000	0.000
65	I	76	ASP	-1	-0.904	-0.929	34.452	-0.080	-0.080	0.000	0.000	0.000
66	I	77	PRO	0	0.006	-0.015	35.439	-0.005	-0.005	0.000	0.000	0.000
67	I	78	SER	0	-0.033	-0.022	36.225	-0.006	-0.006	0.000	0.000	0.000
68	I	79	ASN	0	-0.126	-0.055	31.860	-0.005	-0.005	0.000	0.000	0.000
69	I	80	SER	0	0.015	0.018	29.290	0.004	0.004	0.000	0.000	0.000
70	I	81	LEU	0	-0.049	-0.035	26.790	0.008	0.008	0.000	0.000	0.000
71	I	82	TRP	0	-0.041	-0.011	22.366	-0.031	-0.031	0.000	0.000	0.000
72	I	83	VAL	0	0.025	-0.001	19.635	0.025	0.025	0.000	0.000	0.000
73	I	84	ARG	1	0.730	0.861	15.532	0.149	0.149	0.000	0.000	0.000
74	I	85	VAL	0	0.030	0.027	14.666	0.060	0.060	0.000	0.000	0.000
75	I	86	LYS	1	0.844	0.935	10.692	-0.255	-0.255	0.000	0.000	0.000
76	I	87	ALA	0	0.028	0.001	9.591	0.106	0.106	0.000	0.000	0.000
77	I	88	ARG	1	0.913	0.961	8.935	-0.581	-0.581	0.000	0.000	0.000
78	I	89	VAL	0	0.042	0.020	8.364	-0.125	-0.125	0.000	0.000	0.000
79	I	90	GLY	0	0.009	0.020	8.827	0.481	0.481	0.000	0.000	0.000
80	I	91	GLN	0	-0.038	-0.038	10.057	-0.298	-0.298	0.000	0.000	0.000
81	I	92	LYS	1	0.953	0.988	4.063	-8.233	-8.029	0.000	-0.044	-0.160
82	I	93	GLU	-1	-0.793	-0.899	6.276	-0.048	-0.048	0.000	0.000	0.000
83	I	94	SER	0	-0.014	0.008	5.417	0.198	0.198	0.000	0.000	0.000
84	I	95	ALA	0	-0.028	-0.008	6.371	0.419	0.419	0.000	0.000	0.000
85	I	96	TYR	0	-0.011	-0.049	8.042	-0.025	-0.025	0.000	0.000	0.000
86	I	97	ALA	0	-0.001	0.019	11.625	-0.113	-0.113	0.000	0.000	0.000
87	I	98	LYS	1	0.914	0.926	13.325	0.756	0.756	0.000	0.000	0.000
88	I	99	SER	0	0.005	0.009	16.385	-0.038	-0.038	0.000	0.000	0.000
89	I	100	GLU	-1	-0.974	-0.982	19.632	-0.340	-0.340	0.000	0.000	0.000
90	I	101	GLU	-1	-0.856	-0.933	22.807	-0.185	-0.185	0.000	0.000	0.000
91	I	102	PHE	0	0.033	0.019	26.137	-0.003	-0.003	0.000	0.000	0.000
92	I	103	ALA	0	0.031	0.014	28.552	0.011	0.011	0.000	0.000	0.000
93	I	104	VAL	0	0.025	0.015	32.225	0.011	0.011	0.000	0.000	0.000
94	I	105	SER	0	-0.040	-0.019	34.139	-0.007	-0.007	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(I:11:SER)