FMO DATABASE

FMODB ID: 17K7Z

Calculation Name: 4O00-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4O00

Chain ID: A

ChEMBL ID:

UniProt ID: Q8WZ42

Base Structure: X-ray

Registration Date: 2023-09-19

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	102
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-743645.635921
FMO2-HF: Nuclear repulsion	704008.178526
FMO2-HF: Total energy	-39637.457395
FMO2-MP2: Total energy	-39752.939017

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:3:SER)

Summations of interaction energy for fragment #1(A:3: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.
-32.868	-26.353	9.171	-7.55	-8.134	0.017

Interaction energy analysis for fragmet #1(A:3:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.016 / q_NPA : -0.006

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	5	ARG	1	0.838	0.877	3.793	0.294	3.304	-0.021	-1.686	-1.303	0.005
4	A	6	PRO	0	-0.026	0.012	6.395	-0.489	-0.489	0.000	0.000	0.000	0.000
5	A	7	SER	0	0.017	-0.003	8.012	0.016	0.016	0.000	0.000	0.000	0.000
6	A	8	PRO	0	0.013	-0.004	11.550	0.097	0.097	0.000	0.000	0.000	0.000
7	A	9	PRO	0	-0.057	-0.018	14.468	-0.006	-0.006	0.000	0.000	0.000	0.000
8	A	10	VAL	0	0.013	0.003	16.230	-0.031	-0.031	0.000	0.000	0.000	0.000
9	A	11	ASN	0	-0.038	-0.038	19.250	0.036	0.036	0.000	0.000	0.000	0.000
10	A	12	LEU	0	-0.008	0.012	21.934	0.030	0.030	0.000	0.000	0.000	0.000
11	A	13	THR	0	-0.034	-0.024	23.455	0.002	0.002	0.000	0.000	0.000	0.000
12	A	14	SER	0	-0.001	-0.018	26.755	0.010	0.010	0.000	0.000	0.000	0.000
13	A	15	SER	0	-0.050	-0.041	29.515	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	16	ASP	-1	-0.881	-0.931	32.306	0.030	0.030	0.000	0.000	0.000	0.000
15	A	17	GLN	0	-0.050	-0.018	34.076	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	18	THR	0	0.011	0.011	35.539	0.003	0.003	0.000	0.000	0.000	0.000
17	A	19	GLN	0	-0.015	-0.033	37.432	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	20	SER	0	0.011	0.012	37.193	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	21	SER	0	-0.055	-0.043	32.918	0.008	0.008	0.000	0.000	0.000	0.000
20	A	22	VAL	0	0.031	0.029	29.702	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	23	GLN	0	-0.037	-0.012	27.350	0.011	0.011	0.000	0.000	0.000	0.000
22	A	24	LEU	0	0.029	0.014	24.654	-0.014	-0.014	0.000	0.000	0.000	0.000
23	A	25	LYS	1	0.963	0.979	23.828	0.028	0.028	0.000	0.000	0.000	0.000
24	A	26	TRP	0	-0.002	0.016	17.354	-0.026	-0.026	0.000	0.000	0.000	0.000
25	A	27	GLU	-1	-0.867	-0.914	19.325	-0.078	-0.078	0.000	0.000	0.000	0.000
26	A	28	PRO	0	-0.010	-0.015	14.201	-0.022	-0.022	0.000	0.000	0.000	0.000
27	A	29	PRO	0	-0.014	-0.003	11.303	-0.022	-0.022	0.000	0.000	0.000	0.000
28	A	30	LEU	0	0.003	0.009	13.353	0.032	0.032	0.000	0.000	0.000	0.000
29	A	31	LYS	1	0.814	0.893	7.068	2.944	2.944	0.000	0.000	0.000	0.000
30	A	32	ASP	-1	-0.794	-0.911	7.079	-0.508	-0.508	0.000	0.000	0.000	0.000
31	A	33	GLY	0	0.001	-0.001	4.661	0.106	0.213	-0.001	-0.020	-0.085	0.000
32	A	34	GLY	0	-0.006	-0.007	2.541	-7.726	-5.155	1.490	-2.031	-2.031	-0.020
33	A	35	SER	0	-0.065	-0.045	2.471	3.072	4.117	0.925	-0.814	-1.156	-0.003
34	A	36	PRO	0	0.025	0.019	4.296	-0.812	-0.782	0.001	-0.022	-0.010	0.000
35	A	37	ILE	0	-0.010	-0.004	7.604	0.273	0.273	0.000	0.000	0.000	0.000
36	A	38	LEU	0	-0.044	-0.022	9.015	0.074	0.074	0.000	0.000	0.000	0.000
37	A	39	GLY	0	0.003	-0.010	11.391	-0.071	-0.071	0.000	0.000	0.000	0.000
38	A	40	TYR	0	-0.008	0.000	13.201	-0.066	-0.066	0.000	0.000	0.000	0.000
39	A	41	ILE	0	-0.023	-0.015	14.695	0.045	0.045	0.000	0.000	0.000	0.000
40	A	42	ILE	0	0.029	0.012	17.763	-0.053	-0.053	0.000	0.000	0.000	0.000
41	A	43	GLU	-1	-0.835	-0.881	20.274	-0.116	-0.116	0.000	0.000	0.000	0.000
42	A	44	ARG	1	0.954	0.976	23.324	-0.015	-0.015	0.000	0.000	0.000	0.000
43	A	45	CYS	0	-0.001	0.010	26.958	0.003	0.003	0.000	0.000	0.000	0.000
44	A	46	GLU	-1	-0.823	-0.888	29.319	-0.039	-0.039	0.000	0.000	0.000	0.000
45	A	47	GLU	-1	-0.806	-0.926	32.777	-0.082	-0.082	0.000	0.000	0.000	0.000
46	A	48	GLY	0	-0.036	-0.005	33.796	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	49	LYS	1	0.757	0.870	32.744	0.045	0.045	0.000	0.000	0.000	0.000
48	A	50	ASP	-1	-0.842	-0.922	27.705	-0.182	-0.182	0.000	0.000	0.000	0.000
49	A	51	ASN	0	-0.048	-0.029	28.182	-0.011	-0.011	0.000	0.000	0.000	0.000
50	A	52	TRP	0	-0.004	-0.020	24.292	0.015	0.015	0.000	0.000	0.000	0.000
51	A	53	ILE	0	-0.012	-0.004	25.542	0.010	0.010	0.000	0.000	0.000	0.000
52	A	54	ARG	1	0.906	0.939	16.876	-0.207	-0.207	0.000	0.000	0.000	0.000
53	A	55	CYS	0	-0.067	-0.022	23.539	0.009	0.009	0.000	0.000	0.000	0.000
54	A	56	ASN	0	-0.012	0.000	18.983	-0.021	-0.021	0.000	0.000	0.000	0.000
55	A	57	MET	0	0.035	0.017	21.545	0.001	0.001	0.000	0.000	0.000	0.000
56	A	58	LYS	1	0.904	0.950	19.485	-0.342	-0.342	0.000	0.000	0.000	0.000
57	A	59	LEU	0	0.009	0.028	13.217	-0.062	-0.062	0.000	0.000	0.000	0.000
58	A	60	VAL	0	-0.017	0.002	17.403	0.030	0.030	0.000	0.000	0.000	0.000
59	A	61	PRO	0	0.010	0.013	16.200	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	62	GLU	-1	-0.886	-0.945	17.238	0.276	0.276	0.000	0.000	0.000	0.000
61	A	63	LEU	0	-0.008	-0.009	17.176	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	64	THR	0	-0.031	-0.035	20.382	-0.034	-0.034	0.000	0.000	0.000	0.000
63	A	65	TYR	0	0.037	0.002	22.909	0.026	0.026	0.000	0.000	0.000	0.000
64	A	66	LYS	1	0.938	0.997	24.867	-0.087	-0.087	0.000	0.000	0.000	0.000
65	A	67	VAL	0	0.020	0.017	26.452	0.011	0.011	0.000	0.000	0.000	0.000
66	A	68	THR	0	-0.014	-0.020	28.797	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	69	GLY	0	-0.006	-0.004	31.564	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	70	LEU	0	-0.086	-0.027	31.439	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	71	GLU	-1	-0.907	-0.958	35.063	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	72	LYS	1	0.869	0.909	38.431	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	73	GLY	0	-0.024	0.000	40.715	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	74	ASN	0	-0.042	-0.005	37.080	-0.010	-0.010	0.000	0.000	0.000	0.000
73	A	75	LYS	1	0.854	0.923	36.118	0.065	0.065	0.000	0.000	0.000	0.000
74	A	76	TYR	0	-0.004	-0.002	31.033	0.000	0.000	0.000	0.000	0.000	0.000
75	A	77	LEU	0	0.018	0.023	28.310	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	78	TYR	0	0.027	-0.016	25.564	0.020	0.020	0.000	0.000	0.000	0.000
77	A	79	ARG	1	0.846	0.904	20.935	0.158	0.158	0.000	0.000	0.000	0.000
78	A	80	VAL	0	-0.001	0.005	17.652	0.037	0.037	0.000	0.000	0.000	0.000
79	A	81	SER	0	0.065	0.028	14.413	-0.058	-0.058	0.000	0.000	0.000	0.000
80	A	82	ALA	0	-0.010	-0.006	11.395	0.112	0.112	0.000	0.000	0.000	0.000
81	A	83	GLU	-1	-0.870	-0.933	9.812	0.417	0.417	0.000	0.000	0.000	0.000
82	A	84	ASN	0	0.017	0.003	3.898	0.735	0.858	0.000	-0.043	-0.080	0.000
83	A	85	LYS	1	0.909	0.930	1.948	-27.613	-28.864	6.604	-2.502	-2.850	0.034
84	A	86	ALA	0	-0.056	-0.015	2.834	-0.697	0.138	0.174	-0.427	-0.581	0.001
85	A	87	GLY	0	0.017	0.008	4.948	-1.233	-1.188	-0.001	-0.005	-0.038	0.000
86	A	88	VAL	0	-0.002	0.001	8.083	0.089	0.089	0.000	0.000	0.000	0.000
87	A	89	SER	0	0.005	0.003	10.777	-0.153	-0.153	0.000	0.000	0.000	0.000
88	A	90	ASP	-1	-0.812	-0.886	11.600	-0.811	-0.811	0.000	0.000	0.000	0.000
89	A	91	PRO	0	0.020	0.014	14.999	0.013	0.013	0.000	0.000	0.000	0.000
90	A	92	SER	0	-0.022	-0.020	17.635	-0.033	-0.033	0.000	0.000	0.000	0.000
91	A	93	GLU	-1	-0.921	-0.955	19.153	-0.297	-0.297	0.000	0.000	0.000	0.000
92	A	94	ILE	0	-0.028	-0.015	22.548	0.029	0.029	0.000	0.000	0.000	0.000
93	A	95	LEU	0	-0.010	0.010	25.188	0.003	0.003	0.000	0.000	0.000	0.000
94	A	96	GLY	0	-0.006	0.000	27.404	0.011	0.011	0.000	0.000	0.000	0.000
95	A	97	PRO	0	0.002	-0.015	31.046	-0.011	-0.011	0.000	0.000	0.000	0.000
96	A	98	LEU	0	-0.046	-0.019	30.267	0.002	0.002	0.000	0.000	0.000	0.000
97	A	99	THR	0	0.001	-0.011	34.093	0.001	0.001	0.000	0.000	0.000	0.000
98	A	100	ALA	0	-0.023	0.007	36.280	0.004	0.004	0.000	0.000	0.000	0.000
99	A	101	ASP	-1	-0.828	-0.942	37.633	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	102	ASP	-1	-0.851	-0.900	39.703	0.007	0.007	0.000	0.000	0.000	0.000
101	A	103	ALA	0	-0.036	-0.013	40.301	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	104	PHE	0	0.001	0.005	42.284	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:SER)