FMO DATABASE

FMODB ID: 22RKR

Calculation Name: 1U9P-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1U9P

Chain ID: A

ChEMBL ID:

UniProt ID: P03050

Base Structure: X-ray

Registration Date: 2023-03-13

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	101
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-780323.882077
FMO2-HF: Nuclear repulsion	740057.01399
FMO2-HF: Total energy	-40266.868087
FMO2-MP2: Total energy	-40384.512935

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:7:MET)

Summations of interaction energy for fragment #1(A:7: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.
-8.401	-2.55	6.44	-3.291	-9.001	-0.018

Interaction energy analysis for fragmet #1(A:7:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.011 / q_NPA : 0.011

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	9	GLN	0	0.043	0.015	3.451	-1.944	0.331	0.023	-1.244	-1.054	0.004
4	A	10	PHE	0	0.014	0.006	6.294	0.512	0.512	0.000	0.000	0.000	0.000
5	A	11	ASN	0	-0.049	-0.034	9.147	0.014	0.014	0.000	0.000	0.000	0.000
6	A	12	LEU	0	0.019	0.027	12.249	0.108	0.108	0.000	0.000	0.000	0.000
7	A	13	ARG	1	0.927	0.955	14.030	0.425	0.425	0.000	0.000	0.000	0.000
8	A	14	TRP	0	0.006	-0.005	16.167	0.034	0.034	0.000	0.000	0.000	0.000
9	A	15	PRO	0	0.000	-0.001	19.749	-0.005	-0.005	0.000	0.000	0.000	0.000
10	A	16	GLY	0	0.050	0.017	23.146	0.001	0.001	0.000	0.000	0.000	0.000
11	A	17	GLY	0	-0.031	-0.004	25.157	0.003	0.003	0.000	0.000	0.000	0.000
12	A	18	GLY	0	0.013	0.017	22.514	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	19	PRO	0	-0.022	-0.013	18.694	-0.023	-0.023	0.000	0.000	0.000	0.000
14	A	20	GLN	0	0.043	0.020	16.033	0.000	0.000	0.000	0.000	0.000	0.000
15	A	21	PHE	0	0.012	0.007	12.116	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	22	ASN	0	0.001	-0.007	8.606	-0.148	-0.148	0.000	0.000	0.000	0.000
17	A	23	LEU	0	-0.005	0.006	7.533	-0.210	-0.210	0.000	0.000	0.000	0.000
18	A	24	ARG	1	0.881	0.932	3.073	1.726	2.376	0.062	-0.153	-0.560	0.000
19	A	25	TRP	0	0.024	0.016	2.632	-2.636	-1.083	1.885	-0.867	-2.571	-0.009
20	A	26	PRO	0	0.085	0.030	2.568	-3.612	-2.202	4.429	-1.600	-4.239	-0.013
21	A	27	ARG	1	0.886	0.921	3.808	-5.034	-5.071	0.041	0.573	-0.577	0.000
22	A	28	GLU	-1	-0.760	-0.865	5.586	2.799	2.799	0.000	0.000	0.000	0.000
23	A	29	VAL	0	-0.007	0.012	7.153	-0.203	-0.203	0.000	0.000	0.000	0.000
24	A	30	LEU	0	-0.010	-0.015	6.709	-0.414	-0.414	0.000	0.000	0.000	0.000
25	A	31	ASP	-1	-0.814	-0.898	8.783	-0.050	-0.050	0.000	0.000	0.000	0.000
26	A	32	LEU	0	-0.004	0.020	11.385	-0.086	-0.086	0.000	0.000	0.000	0.000
27	A	33	VAL	0	-0.030	-0.024	11.307	-0.103	-0.103	0.000	0.000	0.000	0.000
28	A	34	ARG	1	0.817	0.877	8.857	0.215	0.215	0.000	0.000	0.000	0.000
29	A	35	LYS	1	1.014	1.015	14.725	-0.276	-0.276	0.000	0.000	0.000	0.000
30	A	36	VAL	0	0.003	-0.001	16.764	-0.016	-0.016	0.000	0.000	0.000	0.000
31	A	37	ALA	0	-0.039	-0.026	17.204	-0.027	-0.027	0.000	0.000	0.000	0.000
32	A	38	GLU	-1	-0.967	-0.974	18.959	0.020	0.020	0.000	0.000	0.000	0.000
33	A	39	GLU	-1	-0.844	-0.898	20.961	0.188	0.188	0.000	0.000	0.000	0.000
34	A	40	ASN	0	-0.047	-0.026	21.184	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	41	GLY	0	0.007	0.016	23.907	-0.013	-0.013	0.000	0.000	0.000	0.000
36	A	42	ARG	1	0.827	0.912	21.173	-0.061	-0.061	0.000	0.000	0.000	0.000
37	A	43	SER	0	0.033	0.011	19.441	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	44	VAL	0	0.067	0.011	12.858	0.010	0.010	0.000	0.000	0.000	0.000
39	A	45	ASN	0	-0.010	-0.017	15.652	-0.035	-0.035	0.000	0.000	0.000	0.000
40	A	46	SER	0	-0.024	0.001	16.629	0.015	0.015	0.000	0.000	0.000	0.000
41	A	47	GLU	-1	-0.685	-0.820	16.901	0.120	0.120	0.000	0.000	0.000	0.000
42	A	48	ILE	0	-0.024	-0.008	11.959	0.033	0.033	0.000	0.000	0.000	0.000
43	A	49	TYR	0	0.023	0.007	15.854	0.020	0.020	0.000	0.000	0.000	0.000
44	A	50	GLN	0	-0.007	-0.001	18.836	0.028	0.028	0.000	0.000	0.000	0.000
45	A	51	ARG	1	0.799	0.868	16.196	-0.214	-0.214	0.000	0.000	0.000	0.000
46	A	52	VAL	0	-0.008	0.002	15.295	0.017	0.017	0.000	0.000	0.000	0.000
47	A	53	MET	0	0.001	0.025	17.962	0.013	0.013	0.000	0.000	0.000	0.000
48	A	54	GLU	-1	-0.837	-0.927	21.656	0.081	0.081	0.000	0.000	0.000	0.000
49	A	55	SER	0	-0.076	-0.042	18.637	0.013	0.013	0.000	0.000	0.000	0.000
50	A	56	PHE	0	0.044	0.004	18.602	0.003	0.003	0.000	0.000	0.000	0.000
51	A	57	LYS	1	0.867	0.918	22.792	-0.058	-0.058	0.000	0.000	0.000	0.000
52	A	58	LYS	1	0.926	0.967	23.011	-0.177	-0.177	0.000	0.000	0.000	0.000
53	A	59	GLU	-1	-0.805	-0.872	20.958	0.083	0.083	0.000	0.000	0.000	0.000
54	A	60	GLY	0	0.009	0.010	25.135	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	61	ARG	1	0.836	0.911	21.405	-0.047	-0.047	0.000	0.000	0.000	0.000
56	A	62	ILE	0	-0.014	-0.003	24.391	-0.011	-0.011	0.000	0.000	0.000	0.000
57	A	63	GLY	0	0.008	0.008	28.142	0.000	0.000	0.000	0.000	0.000	0.000
58	A	64	GLY	0	-0.006	-0.004	31.446	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	65	THR	0	-0.028	-0.029	30.347	0.001	0.001	0.000	0.000	0.000	0.000
60	A	66	GLY	0	0.016	0.014	33.694	0.000	0.000	0.000	0.000	0.000	0.000
61	A	67	GLY	0	-0.007	-0.017	33.490	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	68	SER	0	0.003	0.000	32.561	0.004	0.004	0.000	0.000	0.000	0.000
63	A	69	GLY	0	0.063	0.055	29.063	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	70	GLY	0	-0.038	-0.030	28.485	0.000	0.000	0.000	0.000	0.000	0.000
65	A	71	GLY	0	0.011	0.004	24.536	-0.015	-0.015	0.000	0.000	0.000	0.000
66	A	72	ARG	1	0.812	0.867	23.826	0.147	0.147	0.000	0.000	0.000	0.000
67	A	73	GLU	-1	-0.805	-0.892	24.782	-0.051	-0.051	0.000	0.000	0.000	0.000
68	A	74	VAL	0	0.040	0.019	20.256	0.004	0.004	0.000	0.000	0.000	0.000
69	A	75	LEU	0	-0.064	-0.022	19.195	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	76	ASP	-1	-0.790	-0.877	20.475	-0.157	-0.157	0.000	0.000	0.000	0.000
71	A	77	LEU	0	0.016	0.023	21.829	0.002	0.002	0.000	0.000	0.000	0.000
72	A	78	VAL	0	-0.015	-0.008	16.272	0.008	0.008	0.000	0.000	0.000	0.000
73	A	79	ARG	1	0.881	0.942	17.295	0.263	0.263	0.000	0.000	0.000	0.000
74	A	80	LYS	1	0.949	0.970	18.943	0.035	0.035	0.000	0.000	0.000	0.000
75	A	81	VAL	0	0.001	0.004	18.277	0.011	0.011	0.000	0.000	0.000	0.000
76	A	82	ALA	0	-0.051	-0.026	14.742	0.020	0.020	0.000	0.000	0.000	0.000
77	A	83	GLU	-1	-0.957	-0.969	16.318	-0.112	-0.112	0.000	0.000	0.000	0.000
78	A	84	GLU	-1	-0.856	-0.925	18.913	0.005	0.005	0.000	0.000	0.000	0.000
79	A	85	ASN	0	-0.073	-0.044	15.722	0.036	0.036	0.000	0.000	0.000	0.000
80	A	86	GLY	0	0.013	0.023	16.030	0.023	0.023	0.000	0.000	0.000	0.000
81	A	87	ARG	1	0.823	0.912	11.763	-0.129	-0.129	0.000	0.000	0.000	0.000
82	A	88	SER	0	0.046	0.022	9.270	0.007	0.007	0.000	0.000	0.000	0.000
83	A	89	VAL	0	0.078	0.014	11.852	0.041	0.041	0.000	0.000	0.000	0.000
84	A	90	ASN	0	-0.031	-0.028	8.629	0.183	0.183	0.000	0.000	0.000	0.000
85	A	91	SER	0	-0.017	0.007	8.029	0.054	0.054	0.000	0.000	0.000	0.000
86	A	92	GLU	-1	-0.713	-0.844	8.970	0.226	0.226	0.000	0.000	0.000	0.000
87	A	93	ILE	0	-0.021	-0.018	11.403	0.073	0.073	0.000	0.000	0.000	0.000
88	A	94	TYR	0	-0.010	-0.001	6.137	0.273	0.273	0.000	0.000	0.000	0.000
89	A	95	GLN	0	0.005	0.000	9.229	0.221	0.221	0.000	0.000	0.000	0.000
90	A	96	ARG	1	0.771	0.853	11.485	-0.028	-0.028	0.000	0.000	0.000	0.000
91	A	97	VAL	0	0.007	0.014	11.497	0.005	0.005	0.000	0.000	0.000	0.000
92	A	98	MET	0	0.011	0.026	8.834	0.055	0.055	0.000	0.000	0.000	0.000
93	A	99	GLU	-1	-0.813	-0.896	12.324	0.498	0.498	0.000	0.000	0.000	0.000
94	A	100	SER	0	-0.066	-0.040	15.629	-0.039	-0.039	0.000	0.000	0.000	0.000
95	A	101	PHE	0	0.075	0.015	12.425	-0.022	-0.022	0.000	0.000	0.000	0.000
96	A	102	LYS	1	0.871	0.924	13.729	-0.701	-0.701	0.000	0.000	0.000	0.000
97	A	103	LYS	1	0.830	0.907	17.663	-0.377	-0.377	0.000	0.000	0.000	0.000
98	A	104	GLU	-1	-0.788	-0.857	19.844	0.220	0.220	0.000	0.000	0.000	0.000
99	A	105	GLY	0	-0.007	0.006	20.507	-0.014	-0.014	0.000	0.000	0.000	0.000
100	A	106	ARG	1	0.746	0.838	17.386	-0.248	-0.248	0.000	0.000	0.000	0.000
101	A	107	ILE	0	-0.048	-0.012	12.350	0.055	0.055	0.000	0.000	0.000	0.000

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Overview

Highlights

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:7:MET)