FMO DATABASE

FMODB ID: 394KL

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:

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. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-713972.969546
FMO2-HF: Nuclear repulsion	674202.150591
FMO2-HF: Total energy	-39770.818955
FMO2-MP2: Total energy	-39884.327878

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.
-0.749	1.903	0.447	-1.105	-1.992	-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 : -0.005 / q_NPA : -0.026

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	-0.032	-0.012	3.691	-1.423	-0.299	-0.001	-0.557	-0.566	0.000
4	A	246	ALA	0	0.022	0.009	6.462	0.545	0.545	0.000	0.000	0.000	0.000
5	A	247	VAL	0	-0.019	-0.010	9.392	0.134	0.134	0.000	0.000	0.000	0.000
6	A	248	LEU	0	-0.035	-0.028	12.442	0.086	0.086	0.000	0.000	0.000	0.000
7	A	249	LEU	0	-0.014	-0.008	15.831	0.013	0.013	0.000	0.000	0.000	0.000
8	A	250	ARG	1	0.793	0.883	18.207	0.385	0.385	0.000	0.000	0.000	0.000
9	A	251	ASP	-1	-0.789	-0.871	22.353	-0.222	-0.222	0.000	0.000	0.000	0.000
10	A	252	PRO	0	0.003	0.026	25.833	-0.003	-0.003	0.000	0.000	0.000	0.000
11	A	253	THR	0	0.050	0.014	28.692	0.006	0.006	0.000	0.000	0.000	0.000
12	A	254	VAL	0	0.010	-0.012	30.820	0.006	0.006	0.000	0.000	0.000	0.000
13	A	255	GLU	-1	-0.933	-0.965	33.755	-0.117	-0.117	0.000	0.000	0.000	0.000
14	A	256	GLU	-1	-0.719	-0.799	30.460	-0.150	-0.150	0.000	0.000	0.000	0.000
15	A	257	ILE	0	-0.013	-0.016	32.474	0.008	0.008	0.000	0.000	0.000	0.000
16	A	258	TRP	0	-0.059	-0.041	35.923	0.010	0.010	0.000	0.000	0.000	0.000
17	A	259	ILE	0	-0.031	-0.006	37.487	0.007	0.007	0.000	0.000	0.000	0.000
18	A	260	ASP	-1	-0.865	-0.930	35.214	-0.109	-0.109	0.000	0.000	0.000	0.000
19	A	261	LYS	1	0.733	0.873	37.308	0.092	0.092	0.000	0.000	0.000	0.000
20	A	262	SER	0	-0.027	-0.037	32.537	0.005	0.005	0.000	0.000	0.000	0.000
21	A	263	ALA	0	-0.015	-0.027	30.954	0.000	0.000	0.000	0.000	0.000	0.000
22	A	264	THR	0	-0.050	-0.050	26.103	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	265	LEU	0	0.001	0.022	23.534	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	266	VAL	0	-0.033	-0.024	19.918	0.001	0.001	0.000	0.000	0.000	0.000
25	A	267	CYS	0	-0.045	-0.022	15.990	-0.037	-0.037	0.000	0.000	0.000	0.000
26	A	268	GLU	-1	-0.816	-0.893	15.817	-0.368	-0.368	0.000	0.000	0.000	0.000
27	A	269	VAL	0	-0.003	-0.017	9.524	-0.057	-0.057	0.000	0.000	0.000	0.000
28	A	270	LEU	0	0.021	0.018	10.024	0.081	0.081	0.000	0.000	0.000	0.000
29	A	271	SER	0	0.016	-0.007	4.718	-0.581	-0.559	-0.001	-0.001	-0.019	0.000
30	A	272	THR	0	0.030	0.014	4.376	0.046	0.147	-0.001	-0.010	-0.090	0.000
31	A	273	VAL	0	-0.047	-0.026	2.657	-0.166	0.406	0.299	-0.271	-0.601	-0.001
32	A	274	SER	0	0.021	0.005	5.779	-0.154	-0.154	0.000	0.000	0.000	0.000
33	A	275	ALA	0	-0.030	0.000	6.528	0.021	0.021	0.000	0.000	0.000	0.000
34	A	276	GLY	0	0.042	0.021	8.450	-0.228	-0.228	0.000	0.000	0.000	0.000
35	A	277	VAL	0	-0.020	-0.019	8.769	-0.120	-0.120	0.000	0.000	0.000	0.000
36	A	278	VAL	0	-0.004	0.000	11.134	0.115	0.115	0.000	0.000	0.000	0.000
37	A	279	VAL	0	0.005	-0.006	13.490	-0.079	-0.079	0.000	0.000	0.000	0.000
38	A	280	SER	0	-0.011	0.000	15.744	0.078	0.078	0.000	0.000	0.000	0.000
39	A	281	TRP	0	0.032	-0.006	18.251	-0.037	-0.037	0.000	0.000	0.000	0.000
40	A	282	MET	0	-0.035	-0.018	21.092	0.028	0.028	0.000	0.000	0.000	0.000
41	A	283	VAL	0	0.049	0.021	23.877	-0.013	-0.013	0.000	0.000	0.000	0.000
42	A	284	ASN	0	0.007	0.017	27.218	0.015	0.015	0.000	0.000	0.000	0.000
43	A	285	GLY	0	0.003	0.001	26.111	0.010	0.010	0.000	0.000	0.000	0.000
44	A	286	LYS	1	0.861	0.936	27.057	0.115	0.115	0.000	0.000	0.000	0.000
45	A	287	VAL	0	0.019	0.002	23.276	-0.012	-0.012	0.000	0.000	0.000	0.000
46	A	288	ARG	1	0.802	0.881	24.483	0.152	0.152	0.000	0.000	0.000	0.000
47	A	289	ASN	0	0.033	0.002	24.095	-0.029	-0.029	0.000	0.000	0.000	0.000
48	A	290	GLU	-1	-0.909	-0.953	25.928	-0.106	-0.106	0.000	0.000	0.000	0.000
49	A	291	GLY	0	0.034	0.007	28.073	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	292	VAL	0	-0.056	-0.013	22.023	-0.012	-0.012	0.000	0.000	0.000	0.000
51	A	293	GLN	0	0.000	0.008	23.541	0.008	0.008	0.000	0.000	0.000	0.000
52	A	294	MET	0	-0.038	-0.021	16.918	-0.044	-0.044	0.000	0.000	0.000	0.000
53	A	295	GLU	-1	-0.795	-0.867	19.201	-0.216	-0.216	0.000	0.000	0.000	0.000
54	A	296	PRO	0	-0.010	-0.007	17.729	-0.032	-0.032	0.000	0.000	0.000	0.000
55	A	297	THR	0	-0.033	-0.035	11.768	0.011	0.011	0.000	0.000	0.000	0.000
56	A	298	LYS	1	0.892	0.942	15.033	0.304	0.304	0.000	0.000	0.000	0.000
57	A	299	MET	0	0.002	0.013	13.800	-0.050	-0.050	0.000	0.000	0.000	0.000
58	A	300	SER	0	-0.021	-0.024	13.817	0.016	0.016	0.000	0.000	0.000	0.000
59	A	301	GLY	0	-0.009	-0.001	15.152	0.044	0.044	0.000	0.000	0.000	0.000
60	A	302	ASN	0	-0.017	-0.020	11.295	0.055	0.055	0.000	0.000	0.000	0.000
61	A	303	GLN	0	-0.003	-0.001	9.036	-0.248	-0.248	0.000	0.000	0.000	0.000
62	A	304	TYR	0	0.005	0.007	9.027	0.215	0.215	0.000	0.000	0.000	0.000
63	A	305	LEU	0	0.020	0.014	10.534	-0.173	-0.173	0.000	0.000	0.000	0.000
64	A	306	THR	0	0.028	0.027	11.665	0.137	0.137	0.000	0.000	0.000	0.000
65	A	307	ILE	0	0.023	0.012	14.015	-0.054	-0.054	0.000	0.000	0.000	0.000
66	A	308	SER	0	-0.031	-0.014	17.050	0.036	0.036	0.000	0.000	0.000	0.000
67	A	309	ARG	1	0.864	0.922	19.117	0.235	0.235	0.000	0.000	0.000	0.000
68	A	310	LEU	0	0.012	0.005	22.626	0.007	0.007	0.000	0.000	0.000	0.000
69	A	311	THR	0	0.014	0.017	25.065	0.000	0.000	0.000	0.000	0.000	0.000
70	A	312	SER	0	-0.035	-0.028	28.651	0.010	0.010	0.000	0.000	0.000	0.000
71	A	313	SER	0	0.046	0.024	30.860	0.001	0.001	0.000	0.000	0.000	0.000
72	A	314	VAL	0	0.058	0.033	33.877	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	315	GLU	-1	-0.882	-0.944	35.854	-0.095	-0.095	0.000	0.000	0.000	0.000
74	A	316	GLU	-1	-0.753	-0.805	31.039	-0.134	-0.134	0.000	0.000	0.000	0.000
75	A	317	TRP	0	0.054	0.046	27.684	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	318	GLN	0	-0.013	-0.034	32.714	0.001	0.001	0.000	0.000	0.000	0.000
77	A	319	SER	0	-0.044	-0.028	34.565	0.005	0.005	0.000	0.000	0.000	0.000
78	A	320	GLY	0	-0.042	-0.025	33.213	0.005	0.005	0.000	0.000	0.000	0.000
79	A	321	VAL	0	-0.052	-0.012	30.689	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	322	GLU	-1	-0.800	-0.875	25.378	-0.200	-0.200	0.000	0.000	0.000	0.000
81	A	323	TYR	0	0.000	-0.027	24.744	0.007	0.007	0.000	0.000	0.000	0.000
82	A	324	THR	0	-0.052	-0.045	19.654	-0.011	-0.011	0.000	0.000	0.000	0.000
83	A	325	CYS	0	-0.001	0.021	17.002	0.014	0.014	0.000	0.000	0.000	0.000
84	A	326	SER	0	-0.010	-0.010	15.078	-0.064	-0.064	0.000	0.000	0.000	0.000
85	A	327	ALA	0	0.056	0.027	11.971	0.065	0.065	0.000	0.000	0.000	0.000
86	A	328	LYS	1	0.899	0.956	9.228	0.167	0.167	0.000	0.000	0.000	0.000
87	A	329	GLN	0	0.091	0.060	3.380	-0.785	-0.533	0.005	-0.053	-0.203	0.000
88	A	330	ASP	-1	-0.852	-0.912	6.621	-0.249	-0.249	0.000	0.000	0.000	0.000
89	A	331	GLN	0	-0.009	-0.029	5.626	0.060	0.060	0.000	0.000	0.000	0.000
90	A	332	SER	0	-0.047	-0.013	2.781	0.498	0.974	0.142	-0.228	-0.389	0.000
91	A	333	SER	0	0.003	-0.011	3.704	0.588	0.693	0.004	0.015	-0.124	0.000
92	A	334	THR	0	-0.008	-0.005	6.251	0.277	0.277	0.000	0.000	0.000	0.000
93	A	335	PRO	0	-0.030	-0.015	7.615	-0.376	-0.376	0.000	0.000	0.000	0.000
94	A	336	VAL	0	0.008	0.019	8.330	0.060	0.060	0.000	0.000	0.000	0.000
95	A	337	VAL	0	-0.011	-0.011	11.274	0.071	0.071	0.000	0.000	0.000	0.000
96	A	338	LYS	1	0.881	0.948	13.241	0.634	0.634	0.000	0.000	0.000	0.000
97	A	339	ARG	1	0.890	0.916	17.696	0.227	0.227	0.000	0.000	0.000	0.000
98	A	340	THR	0	-0.034	-0.046	21.513	0.007	0.007	0.000	0.000	0.000	0.000
99	A	341	ARG	1	0.861	0.922	24.068	0.206	0.206	0.000	0.000	0.000	0.000
100	A	342	LYS	1	0.892	0.964	28.480	0.104	0.104	0.000	0.000	0.000	0.000
101	A	343	ALA	0	0.023	0.017	30.546	0.008	0.008	0.000	0.000	0.000	0.000

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