FMO DATABASE

FMODB ID: N97ZQ

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	OptH
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	-713846.699038
FMO2-HF: Nuclear repulsion	674076.525302
FMO2-HF: Total energy	-39770.173737
FMO2-MP2: Total energy	-39883.736367

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.
1.791	4.275	0.176	-0.865	-1.797	0

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 : 0.011 / q_NPA : -0.020

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].
3	A	245	ILE	0	-0.022	0.005	3.830	-0.459	0.766	-0.019	-0.535	-0.671
4	A	246	ALA	0	0.024	0.018	6.610	0.443	0.443	0.000	0.000	0.000
5	A	247	VAL	0	-0.008	-0.016	9.976	0.053	0.053	0.000	0.000	0.000
6	A	248	LEU	0	-0.035	-0.025	12.942	0.078	0.078	0.000	0.000	0.000
7	A	249	LEU	0	-0.005	-0.005	16.491	0.004	0.004	0.000	0.000	0.000
8	A	250	ARG	1	0.810	0.902	18.872	0.330	0.330	0.000	0.000	0.000
9	A	251	ASP	-1	-0.793	-0.870	22.747	-0.173	-0.173	0.000	0.000	0.000
10	A	252	PRO	0	0.018	0.028	26.045	-0.003	-0.003	0.000	0.000	0.000
11	A	253	THR	0	0.026	0.010	28.984	0.005	0.005	0.000	0.000	0.000
12	A	254	VAL	0	0.033	-0.003	31.119	0.005	0.005	0.000	0.000	0.000
13	A	255	GLU	-1	-0.943	-0.968	34.359	-0.095	-0.095	0.000	0.000	0.000
14	A	256	GLU	-1	-0.714	-0.808	30.472	-0.124	-0.124	0.000	0.000	0.000
15	A	257	ILE	0	-0.017	-0.015	32.728	0.007	0.007	0.000	0.000	0.000
16	A	258	TRP	0	-0.083	-0.058	35.847	0.008	0.008	0.000	0.000	0.000
17	A	259	ILE	0	-0.046	-0.037	38.072	0.006	0.006	0.000	0.000	0.000
18	A	260	ASP	-1	-0.858	-0.916	34.670	-0.095	-0.095	0.000	0.000	0.000
19	A	261	LYS	1	0.785	0.917	37.434	0.072	0.072	0.000	0.000	0.000
20	A	262	SER	0	-0.021	-0.039	32.925	0.005	0.005	0.000	0.000	0.000
21	A	263	ALA	0	-0.010	-0.021	30.796	-0.002	-0.002	0.000	0.000	0.000
22	A	264	THR	0	-0.055	-0.044	26.102	-0.001	-0.001	0.000	0.000	0.000
23	A	265	LEU	0	-0.028	-0.002	23.612	-0.008	-0.008	0.000	0.000	0.000
24	A	266	VAL	0	-0.004	-0.006	20.281	-0.002	-0.002	0.000	0.000	0.000
25	A	267	CYS	0	-0.046	-0.016	16.104	-0.037	-0.037	0.000	0.000	0.000
26	A	268	GLU	-1	-0.864	-0.926	16.163	-0.338	-0.338	0.000	0.000	0.000
27	A	269	VAL	0	-0.003	-0.017	9.827	-0.045	-0.045	0.000	0.000	0.000
28	A	270	LEU	0	0.018	0.007	10.485	0.073	0.073	0.000	0.000	0.000
29	A	271	SER	0	0.021	0.008	5.408	-0.670	-0.670	0.000	0.000	0.000
30	A	272	THR	0	0.022	0.011	4.309	0.123	0.220	-0.001	-0.008	-0.087
31	A	273	VAL	0	-0.012	-0.011	3.279	-0.035	0.333	0.022	-0.070	-0.321
32	A	274	SER	0	0.013	-0.008	5.870	-0.042	-0.042	0.000	0.000	0.000
33	A	275	ALA	0	-0.036	0.001	6.245	0.036	0.036	0.000	0.000	0.000
34	A	276	GLY	0	0.070	0.041	8.244	-0.222	-0.222	0.000	0.000	0.000
35	A	277	VAL	0	0.005	-0.008	8.837	-0.059	-0.059	0.000	0.000	0.000
36	A	278	VAL	0	0.012	0.002	11.257	0.084	0.084	0.000	0.000	0.000
37	A	279	VAL	0	0.001	-0.015	13.079	-0.075	-0.075	0.000	0.000	0.000
38	A	280	SER	0	-0.047	-0.015	15.590	0.062	0.062	0.000	0.000	0.000
39	A	281	TRP	0	0.046	0.002	17.985	-0.027	-0.027	0.000	0.000	0.000
40	A	282	MET	0	-0.061	-0.029	20.896	0.026	0.026	0.000	0.000	0.000
41	A	283	VAL	0	0.056	0.027	23.350	-0.012	-0.012	0.000	0.000	0.000
42	A	284	ASN	0	0.000	-0.001	26.718	0.009	0.009	0.000	0.000	0.000
43	A	285	GLY	0	-0.027	-0.015	25.739	0.009	0.009	0.000	0.000	0.000
44	A	286	LYS	1	0.923	0.972	26.583	0.070	0.070	0.000	0.000	0.000
45	A	287	VAL	0	0.029	0.011	22.979	-0.011	-0.011	0.000	0.000	0.000
46	A	288	ARG	1	0.796	0.882	24.050	0.108	0.108	0.000	0.000	0.000
47	A	289	ASN	0	0.021	-0.003	23.626	-0.023	-0.023	0.000	0.000	0.000
48	A	290	GLU	-1	-0.930	-0.961	25.611	-0.073	-0.073	0.000	0.000	0.000
49	A	291	GLY	0	0.053	0.018	27.916	-0.005	-0.005	0.000	0.000	0.000
50	A	292	VAL	0	-0.022	0.000	21.659	-0.012	-0.012	0.000	0.000	0.000
51	A	293	GLN	0	-0.010	0.000	23.791	0.003	0.003	0.000	0.000	0.000
52	A	294	MET	0	-0.080	-0.031	16.386	-0.032	-0.032	0.000	0.000	0.000
53	A	295	GLU	-1	-0.854	-0.911	19.509	-0.183	-0.183	0.000	0.000	0.000
54	A	296	PRO	0	-0.013	-0.011	18.084	-0.025	-0.025	0.000	0.000	0.000
55	A	297	THR	0	-0.014	-0.014	12.208	0.004	0.004	0.000	0.000	0.000
56	A	298	LYS	1	0.953	0.981	15.421	0.255	0.255	0.000	0.000	0.000
57	A	299	MET	0	0.006	0.006	13.755	-0.054	-0.054	0.000	0.000	0.000
58	A	300	SER	0	-0.065	-0.029	14.122	0.036	0.036	0.000	0.000	0.000
59	A	301	GLY	0	0.022	0.013	15.783	0.034	0.034	0.000	0.000	0.000
60	A	302	ASN	0	0.008	-0.009	11.059	0.052	0.052	0.000	0.000	0.000
61	A	303	GLN	0	-0.026	-0.011	9.662	-0.231	-0.231	0.000	0.000	0.000
62	A	304	TYR	0	0.017	0.007	9.369	0.193	0.193	0.000	0.000	0.000
63	A	305	LEU	0	-0.002	0.007	10.887	-0.143	-0.143	0.000	0.000	0.000
64	A	306	THR	0	0.019	0.011	11.885	0.114	0.114	0.000	0.000	0.000
65	A	307	ILE	0	0.046	0.025	14.314	-0.044	-0.044	0.000	0.000	0.000
66	A	308	SER	0	-0.005	0.006	17.512	0.036	0.036	0.000	0.000	0.000
67	A	309	ARG	1	0.899	0.938	19.364	0.192	0.192	0.000	0.000	0.000
68	A	310	LEU	0	-0.006	0.003	22.860	0.012	0.012	0.000	0.000	0.000
69	A	311	THR	0	-0.001	0.001	25.064	0.001	0.001	0.000	0.000	0.000
70	A	312	SER	0	-0.037	-0.018	28.811	0.006	0.006	0.000	0.000	0.000
71	A	313	SER	0	0.062	0.036	30.774	0.000	0.000	0.000	0.000	0.000
72	A	314	VAL	0	0.052	0.032	33.813	-0.004	-0.004	0.000	0.000	0.000
73	A	315	GLU	-1	-0.911	-0.966	35.898	-0.070	-0.070	0.000	0.000	0.000
74	A	316	GLU	-1	-0.790	-0.854	31.012	-0.095	-0.095	0.000	0.000	0.000
75	A	317	TRP	0	0.081	0.055	27.414	-0.001	-0.001	0.000	0.000	0.000
76	A	318	GLN	0	-0.080	-0.064	32.605	-0.003	-0.003	0.000	0.000	0.000
77	A	319	SER	0	-0.034	-0.030	34.106	0.006	0.006	0.000	0.000	0.000
78	A	320	GLY	0	-0.068	-0.030	33.100	0.004	0.004	0.000	0.000	0.000
79	A	321	VAL	0	-0.027	-0.002	30.059	-0.002	-0.002	0.000	0.000	0.000
80	A	322	GLU	-1	-0.857	-0.934	24.808	-0.133	-0.133	0.000	0.000	0.000
81	A	323	TYR	0	0.003	-0.022	24.234	0.005	0.005	0.000	0.000	0.000
82	A	324	THR	0	-0.030	-0.029	18.910	-0.011	-0.011	0.000	0.000	0.000
83	A	325	CYS	0	-0.002	0.012	16.661	0.010	0.010	0.000	0.000	0.000
84	A	326	SER	0	-0.022	-0.012	14.259	-0.051	-0.051	0.000	0.000	0.000
85	A	327	ALA	0	0.041	0.022	11.499	0.048	0.048	0.000	0.000	0.000
86	A	328	LYS	1	0.974	0.975	8.741	0.056	0.056	0.000	0.000	0.000
87	A	329	GLN	0	0.057	0.039	3.649	0.584	0.774	0.003	-0.036	-0.158
88	A	330	ASP	-1	-0.887	-0.923	6.408	0.222	0.222	0.000	0.000	0.000
89	A	331	GLN	0	-0.048	-0.039	5.913	0.283	0.283	0.000	0.000	0.000
90	A	332	SER	0	-0.060	-0.030	2.756	0.845	1.344	0.168	-0.246	-0.422
91	A	333	SER	0	-0.003	-0.008	3.659	0.202	0.307	0.003	0.030	-0.138
92	A	334	THR	0	0.007	-0.007	5.981	0.056	0.056	0.000	0.000	0.000
93	A	335	PRO	0	-0.038	-0.015	7.399	-0.295	-0.295	0.000	0.000	0.000
94	A	336	VAL	0	0.025	0.031	8.372	0.063	0.063	0.000	0.000	0.000
95	A	337	VAL	0	-0.020	-0.016	11.076	0.044	0.044	0.000	0.000	0.000
96	A	338	LYS	1	0.898	0.960	14.288	0.440	0.440	0.000	0.000	0.000
97	A	339	ARG	1	0.903	0.943	17.596	0.162	0.162	0.000	0.000	0.000
98	A	340	THR	0	-0.053	-0.059	21.303	0.001	0.001	0.000	0.000	0.000
99	A	341	ARG	1	0.910	0.959	24.586	0.147	0.147	0.000	0.000	0.000
100	A	342	LYS	1	0.948	1.002	28.364	0.078	0.078	0.000	0.000	0.000
101	A	343	ALA	0	0.012	0.011	31.062	0.006	0.006	0.000	0.000	0.000

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