FMO DATABASE

FMODB ID: JLR49

Calculation Name: 4Q9B-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4Q9B

Chain ID: A

ChEMBL ID:

UniProt ID: Q90544

Base Structure: X-ray

Registration Date: 2023-06-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	101
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-714330.489538
FMO2-HF: Nuclear repulsion	674559.870967
FMO2-HF: Total energy	-39770.618572
FMO2-MP2: Total energy	-39884.140986

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:243:SER)

Summations of interaction energy for fragment #1(A:243: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.
1.105	3.736	0.272	-0.959	-1.944	-0.001

Interaction energy analysis for fragmet #1(A:243:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.002 / q_NPA : -0.027

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	245	ILE	0	-0.021	0.005	3.830	-0.320	0.902	-0.018	-0.534	-0.671	0.000
4	A	246	ALA	0	0.009	0.008	6.610	0.446	0.446	0.000	0.000	0.000	0.000
5	A	247	VAL	0	-0.009	-0.016	9.993	0.058	0.058	0.000	0.000	0.000	0.000
6	A	248	LEU	0	-0.026	-0.020	12.942	0.077	0.077	0.000	0.000	0.000	0.000
7	A	249	LEU	0	-0.010	-0.008	16.491	0.003	0.003	0.000	0.000	0.000	0.000
8	A	250	ARG	1	0.801	0.886	18.893	0.343	0.343	0.000	0.000	0.000	0.000
9	A	251	ASP	-1	-0.796	-0.874	22.747	-0.186	-0.186	0.000	0.000	0.000	0.000
10	A	252	PRO	0	0.014	0.028	26.045	-0.002	-0.002	0.000	0.000	0.000	0.000
11	A	253	THR	0	0.037	0.013	28.993	0.005	0.005	0.000	0.000	0.000	0.000
12	A	254	VAL	0	0.028	-0.005	31.126	0.005	0.005	0.000	0.000	0.000	0.000
13	A	255	GLU	-1	-0.942	-0.969	34.272	-0.101	-0.101	0.000	0.000	0.000	0.000
14	A	256	GLU	-1	-0.696	-0.802	30.520	-0.131	-0.131	0.000	0.000	0.000	0.000
15	A	257	ILE	0	-0.021	-0.021	32.544	0.007	0.007	0.000	0.000	0.000	0.000
16	A	258	TRP	0	-0.063	-0.042	35.857	0.008	0.008	0.000	0.000	0.000	0.000
17	A	259	ILE	0	-0.010	-0.013	37.889	0.007	0.007	0.000	0.000	0.000	0.000
18	A	260	ASP	-1	-0.872	-0.925	35.158	-0.098	-0.098	0.000	0.000	0.000	0.000
19	A	261	LYS	1	0.736	0.886	37.443	0.076	0.076	0.000	0.000	0.000	0.000
20	A	262	SER	0	-0.034	-0.042	32.887	0.004	0.004	0.000	0.000	0.000	0.000
21	A	263	ALA	0	-0.013	-0.020	30.936	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	264	THR	0	-0.054	-0.047	26.193	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	265	LEU	0	-0.016	0.006	23.638	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	266	VAL	0	-0.015	-0.013	20.338	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	267	CYS	0	-0.053	-0.019	16.223	-0.035	-0.035	0.000	0.000	0.000	0.000
26	A	268	GLU	-1	-0.830	-0.901	16.170	-0.340	-0.340	0.000	0.000	0.000	0.000
27	A	269	VAL	0	0.004	-0.015	9.823	-0.046	-0.046	0.000	0.000	0.000	0.000
28	A	270	LEU	0	0.008	0.006	10.616	0.077	0.077	0.000	0.000	0.000	0.000
29	A	271	SER	0	0.023	-0.004	5.286	-0.570	-0.570	0.000	0.000	0.000	0.000
30	A	272	THR	0	0.022	0.007	4.445	0.110	0.198	-0.001	-0.007	-0.079	0.000
31	A	273	VAL	0	-0.027	-0.014	2.892	-0.134	0.350	0.112	-0.149	-0.447	-0.001
32	A	274	SER	0	0.023	0.003	5.860	-0.058	-0.058	0.000	0.000	0.000	0.000
33	A	275	ALA	0	-0.033	-0.004	6.251	0.025	0.025	0.000	0.000	0.000	0.000
34	A	276	GLY	0	0.073	0.041	8.258	-0.224	-0.224	0.000	0.000	0.000	0.000
35	A	277	VAL	0	-0.004	-0.013	8.849	-0.071	-0.071	0.000	0.000	0.000	0.000
36	A	278	VAL	0	-0.002	0.001	11.233	0.091	0.091	0.000	0.000	0.000	0.000
37	A	279	VAL	0	0.013	-0.008	13.089	-0.079	-0.079	0.000	0.000	0.000	0.000
38	A	280	SER	0	-0.042	-0.013	15.605	0.065	0.065	0.000	0.000	0.000	0.000
39	A	281	TRP	0	0.048	0.002	18.011	-0.029	-0.029	0.000	0.000	0.000	0.000
40	A	282	MET	0	-0.058	-0.027	20.933	0.026	0.026	0.000	0.000	0.000	0.000
41	A	283	VAL	0	0.054	0.024	23.399	-0.012	-0.012	0.000	0.000	0.000	0.000
42	A	284	ASN	0	-0.012	-0.003	26.770	0.012	0.012	0.000	0.000	0.000	0.000
43	A	285	GLY	0	-0.012	-0.013	25.801	0.010	0.010	0.000	0.000	0.000	0.000
44	A	286	LYS	1	0.906	0.968	26.640	0.083	0.083	0.000	0.000	0.000	0.000
45	A	287	VAL	0	0.017	0.003	23.128	-0.012	-0.012	0.000	0.000	0.000	0.000
46	A	288	ARG	1	0.813	0.888	24.085	0.120	0.120	0.000	0.000	0.000	0.000
47	A	289	ASN	0	0.019	-0.004	23.799	-0.023	-0.023	0.000	0.000	0.000	0.000
48	A	290	GLU	-1	-0.926	-0.960	25.625	-0.082	-0.082	0.000	0.000	0.000	0.000
49	A	291	GLY	0	0.050	0.017	27.935	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	292	VAL	0	-0.026	0.002	21.636	-0.012	-0.012	0.000	0.000	0.000	0.000
51	A	293	GLN	0	-0.013	-0.001	23.928	0.004	0.004	0.000	0.000	0.000	0.000
52	A	294	MET	0	-0.072	-0.032	16.855	-0.033	-0.033	0.000	0.000	0.000	0.000
53	A	295	GLU	-1	-0.792	-0.873	19.521	-0.196	-0.196	0.000	0.000	0.000	0.000
54	A	296	PRO	0	-0.006	-0.006	18.096	-0.026	-0.026	0.000	0.000	0.000	0.000
55	A	297	THR	0	-0.018	-0.025	12.113	0.006	0.006	0.000	0.000	0.000	0.000
56	A	298	LYS	1	0.877	0.943	15.429	0.280	0.280	0.000	0.000	0.000	0.000
57	A	299	MET	0	0.001	0.007	13.716	-0.055	-0.055	0.000	0.000	0.000	0.000
58	A	300	SER	0	-0.045	-0.027	14.184	0.031	0.031	0.000	0.000	0.000	0.000
59	A	301	GLY	0	0.012	0.012	15.825	0.033	0.033	0.000	0.000	0.000	0.000
60	A	302	ASN	0	0.006	-0.012	11.052	0.055	0.055	0.000	0.000	0.000	0.000
61	A	303	GLN	0	-0.020	-0.008	9.563	-0.225	-0.225	0.000	0.000	0.000	0.000
62	A	304	TYR	0	0.017	0.007	9.151	0.208	0.208	0.000	0.000	0.000	0.000
63	A	305	LEU	0	0.004	0.009	10.885	-0.145	-0.145	0.000	0.000	0.000	0.000
64	A	306	THR	0	0.011	0.008	11.932	0.115	0.115	0.000	0.000	0.000	0.000
65	A	307	ILE	0	0.035	0.021	14.323	-0.043	-0.043	0.000	0.000	0.000	0.000
66	A	308	SER	0	-0.012	0.004	17.522	0.037	0.037	0.000	0.000	0.000	0.000
67	A	309	ARG	1	0.890	0.931	19.379	0.203	0.203	0.000	0.000	0.000	0.000
68	A	310	LEU	0	0.001	0.004	22.875	0.012	0.012	0.000	0.000	0.000	0.000
69	A	311	THR	0	0.004	0.003	25.087	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	312	SER	0	-0.039	-0.029	28.828	0.009	0.009	0.000	0.000	0.000	0.000
71	A	313	SER	0	0.051	0.025	30.807	0.000	0.000	0.000	0.000	0.000	0.000
72	A	314	VAL	0	0.053	0.035	33.854	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	315	GLU	-1	-0.900	-0.960	35.940	-0.078	-0.078	0.000	0.000	0.000	0.000
74	A	316	GLU	-1	-0.770	-0.830	30.630	-0.107	-0.107	0.000	0.000	0.000	0.000
75	A	317	TRP	0	0.073	0.056	27.617	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	318	GLN	0	-0.069	-0.051	32.658	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	319	SER	0	-0.020	-0.022	34.114	0.006	0.006	0.000	0.000	0.000	0.000
78	A	320	GLY	0	-0.059	-0.029	33.166	0.004	0.004	0.000	0.000	0.000	0.000
79	A	321	VAL	0	-0.040	-0.005	30.130	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	322	GLU	-1	-0.804	-0.877	24.853	-0.153	-0.153	0.000	0.000	0.000	0.000
81	A	323	TYR	0	0.001	-0.014	24.332	0.005	0.005	0.000	0.000	0.000	0.000
82	A	324	THR	0	-0.036	-0.033	19.084	-0.012	-0.012	0.000	0.000	0.000	0.000
83	A	325	CYS	0	-0.001	0.020	16.733	0.011	0.011	0.000	0.000	0.000	0.000
84	A	326	SER	0	-0.012	-0.010	14.424	-0.054	-0.054	0.000	0.000	0.000	0.000
85	A	327	ALA	0	0.046	0.026	11.583	0.050	0.050	0.000	0.000	0.000	0.000
86	A	328	LYS	1	0.975	0.978	8.778	0.091	0.091	0.000	0.000	0.000	0.000
87	A	329	GLN	0	0.075	0.056	3.273	-0.251	-0.016	0.010	-0.057	-0.188	0.000
88	A	330	ASP	-1	-0.877	-0.920	6.390	0.145	0.145	0.000	0.000	0.000	0.000
89	A	331	GLN	0	-0.061	-0.044	5.819	0.123	0.123	0.000	0.000	0.000	0.000
90	A	332	SER	0	-0.055	-0.025	2.782	0.767	1.267	0.165	-0.241	-0.424	0.000
91	A	333	SER	0	0.014	0.001	3.660	0.346	0.448	0.004	0.029	-0.135	0.000
92	A	334	THR	0	-0.013	-0.015	6.035	0.140	0.140	0.000	0.000	0.000	0.000
93	A	335	PRO	0	-0.030	-0.014	7.472	-0.314	-0.314	0.000	0.000	0.000	0.000
94	A	336	VAL	0	0.010	0.024	8.425	0.068	0.068	0.000	0.000	0.000	0.000
95	A	337	VAL	0	-0.017	-0.014	11.152	0.048	0.048	0.000	0.000	0.000	0.000
96	A	338	LYS	1	0.888	0.956	13.955	0.503	0.503	0.000	0.000	0.000	0.000
97	A	339	ARG	1	0.871	0.905	17.669	0.179	0.179	0.000	0.000	0.000	0.000
98	A	340	THR	0	-0.043	-0.049	21.375	0.002	0.002	0.000	0.000	0.000	0.000
99	A	341	ARG	1	0.891	0.937	24.246	0.162	0.162	0.000	0.000	0.000	0.000
100	A	342	LYS	1	0.922	0.977	28.433	0.084	0.084	0.000	0.000	0.000	0.000
101	A	343	ALA	0	0.013	0.012	30.941	0.006	0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:243:SER)