FMO DATABASE

FMODB ID: 3975L

Calculation Name: 4TUM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4TUM

Chain ID: A

ChEMBL ID:

UniProt ID: Q9SAR5

Base Structure: X-ray

Registration Date: 2023-06-22

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	122
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-935217.367598
FMO2-HF: Nuclear repulsion	890044.8289
FMO2-HF: Total energy	-45172.538698
FMO2-MP2: Total energy	-45304.465324

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:219:GLU)

Summations of interaction energy for fragment #1(A:219:GLU)

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.
91.733	93.747	-0.006	-0.81	-1.197	0.002

Interaction energy analysis for fragmet #1(A:219:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.998 / q_NPA : -1.016

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

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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	221	ILE	0	0.053	0.003	3.828	-9.163	-7.585	-0.018	-0.696	-0.864	0.002
4	A	222	VAL	0	0.029	0.022	6.040	-4.352	-4.352	0.000	0.000	0.000	0.000
5	A	223	HIS	0	-0.005	-0.005	6.512	-2.342	-2.342	0.000	0.000	0.000	0.000
6	A	224	GLN	0	-0.044	-0.002	3.770	-4.791	-4.350	0.013	-0.110	-0.344	0.000
7	A	225	THR	0	-0.017	-0.020	7.426	-3.165	-3.165	0.000	0.000	0.000	0.000
8	A	226	ALA	0	0.015	0.007	10.331	-2.129	-2.129	0.000	0.000	0.000	0.000
9	A	227	SER	0	-0.070	-0.076	10.154	-1.913	-1.913	0.000	0.000	0.000	0.000
10	A	228	LEU	0	-0.063	-0.024	9.924	-1.230	-1.230	0.000	0.000	0.000	0.000
11	A	229	GLY	0	0.080	0.027	13.189	-0.984	-0.984	0.000	0.000	0.000	0.000
12	A	230	ASP	-1	-0.937	-0.945	12.554	18.687	18.687	0.000	0.000	0.000	0.000
13	A	231	VAL	0	0.016	-0.026	14.298	0.694	0.694	0.000	0.000	0.000	0.000
14	A	232	GLU	-1	-0.945	-0.979	16.675	14.811	14.811	0.000	0.000	0.000	0.000
15	A	233	GLY	0	0.032	0.014	12.782	0.223	0.223	0.000	0.000	0.000	0.000
16	A	234	LEU	0	-0.029	-0.021	12.386	1.129	1.129	0.000	0.000	0.000	0.000
17	A	235	LYS	1	0.935	0.965	13.407	-14.011	-14.011	0.000	0.000	0.000	0.000
18	A	236	ALA	0	0.018	0.022	14.153	0.000	0.000	0.000	0.000	0.000	0.000
19	A	237	ALA	0	0.009	0.010	10.344	0.249	0.249	0.000	0.000	0.000	0.000
20	A	238	LEU	0	-0.027	-0.017	12.192	0.724	0.724	0.000	0.000	0.000	0.000
21	A	239	ALA	0	-0.035	-0.005	14.123	-0.580	-0.580	0.000	0.000	0.000	0.000
22	A	240	SER	0	-0.124	-0.075	12.562	-0.985	-0.985	0.000	0.000	0.000	0.000
23	A	241	GLY	0	-0.030	-0.019	12.569	1.240	1.240	0.000	0.000	0.000	0.000
24	A	242	GLY	0	0.010	0.023	9.659	1.097	1.097	0.000	0.000	0.000	0.000
25	A	243	ASN	0	0.038	0.006	9.654	-4.149	-4.149	0.000	0.000	0.000	0.000
26	A	244	LYS	1	0.915	0.959	10.910	-16.329	-16.329	0.000	0.000	0.000	0.000
27	A	245	ASP	-1	-0.905	-0.964	13.174	18.902	18.902	0.000	0.000	0.000	0.000
28	A	246	GLU	-1	-0.951	-0.937	5.386	51.400	51.395	-0.001	-0.004	0.011	0.000
29	A	247	GLU	-1	-0.911	-0.965	9.295	22.192	22.192	0.000	0.000	0.000	0.000
30	A	248	ASP	-1	-0.743	-0.836	6.802	35.344	35.344	0.000	0.000	0.000	0.000
31	A	249	SER	0	-0.026	-0.034	7.696	-2.071	-2.071	0.000	0.000	0.000	0.000
32	A	250	GLU	-1	-1.011	-1.015	9.297	20.318	20.318	0.000	0.000	0.000	0.000
33	A	251	GLY	0	0.007	0.004	11.418	-2.428	-2.428	0.000	0.000	0.000	0.000
34	A	252	ARG	1	0.833	0.909	10.421	-27.212	-27.212	0.000	0.000	0.000	0.000
35	A	253	THR	0	0.064	0.017	10.924	2.170	2.170	0.000	0.000	0.000	0.000
36	A	254	ALA	0	0.045	0.008	11.217	-0.514	-0.514	0.000	0.000	0.000	0.000
37	A	255	LEU	0	0.030	0.017	12.237	-1.152	-1.152	0.000	0.000	0.000	0.000
38	A	256	HIS	0	0.013	0.027	14.161	-0.177	-0.177	0.000	0.000	0.000	0.000
39	A	257	PHE	0	-0.016	-0.002	9.420	-1.515	-1.515	0.000	0.000	0.000	0.000
40	A	258	ALA	0	0.011	0.018	14.184	-1.032	-1.032	0.000	0.000	0.000	0.000
41	A	259	CYS	0	-0.022	-0.010	16.278	-1.325	-1.325	0.000	0.000	0.000	0.000
42	A	260	GLY	0	0.026	0.010	17.639	-0.935	-0.935	0.000	0.000	0.000	0.000
43	A	261	TYR	0	-0.016	-0.018	12.044	-1.203	-1.203	0.000	0.000	0.000	0.000
44	A	262	GLY	0	-0.030	-0.020	18.204	-0.623	-0.623	0.000	0.000	0.000	0.000
45	A	263	GLU	-1	-0.884	-0.927	16.045	15.599	15.599	0.000	0.000	0.000	0.000
46	A	264	LEU	0	0.003	-0.012	19.209	0.452	0.452	0.000	0.000	0.000	0.000
47	A	265	LYS	1	0.962	0.965	20.822	-12.202	-12.202	0.000	0.000	0.000	0.000
48	A	266	CYS	0	0.010	0.051	15.790	0.175	0.175	0.000	0.000	0.000	0.000
49	A	267	ALA	0	0.048	0.012	17.699	0.604	0.604	0.000	0.000	0.000	0.000
50	A	268	GLN	0	0.017	0.000	19.322	0.163	0.163	0.000	0.000	0.000	0.000
51	A	269	VAL	0	-0.016	0.020	17.371	-0.125	-0.125	0.000	0.000	0.000	0.000
52	A	270	LEU	0	-0.013	-0.008	14.099	0.235	0.235	0.000	0.000	0.000	0.000
53	A	271	ILE	0	-0.001	0.001	18.202	0.050	0.050	0.000	0.000	0.000	0.000
54	A	272	ASP	-1	-0.914	-0.960	21.579	12.853	12.853	0.000	0.000	0.000	0.000
55	A	273	ALA	0	-0.100	-0.041	18.043	-0.269	-0.269	0.000	0.000	0.000	0.000
56	A	274	GLY	0	-0.013	-0.011	19.528	0.328	0.328	0.000	0.000	0.000	0.000
57	A	275	ALA	0	-0.041	-0.023	17.288	0.348	0.348	0.000	0.000	0.000	0.000
58	A	276	SER	0	-0.042	-0.016	18.595	-1.219	-1.219	0.000	0.000	0.000	0.000
59	A	277	VAL	0	0.066	0.032	19.883	0.629	0.629	0.000	0.000	0.000	0.000
60	A	278	ASN	0	-0.055	-0.023	22.034	0.034	0.034	0.000	0.000	0.000	0.000
61	A	279	ALA	0	0.025	0.027	17.268	-0.172	-0.172	0.000	0.000	0.000	0.000
62	A	280	VAL	0	-0.007	-0.019	18.810	-0.484	-0.484	0.000	0.000	0.000	0.000
63	A	281	ASP	-1	-0.727	-0.822	15.521	18.449	18.449	0.000	0.000	0.000	0.000
64	A	282	LYS	1	0.894	0.918	13.147	-23.601	-23.601	0.000	0.000	0.000	0.000
65	A	283	ASN	0	-0.043	-0.020	17.522	-1.370	-1.370	0.000	0.000	0.000	0.000
66	A	284	LYS	1	0.879	0.936	19.984	-15.679	-15.679	0.000	0.000	0.000	0.000
67	A	285	ASN	0	0.025	0.029	19.483	-1.311	-1.311	0.000	0.000	0.000	0.000
68	A	286	THR	0	0.047	0.010	19.503	0.778	0.778	0.000	0.000	0.000	0.000
69	A	287	PRO	0	0.044	0.002	18.105	-0.113	-0.113	0.000	0.000	0.000	0.000
70	A	288	LEU	0	0.037	0.023	20.096	-0.151	-0.151	0.000	0.000	0.000	0.000
71	A	289	HIS	0	0.010	0.017	22.104	-0.032	-0.032	0.000	0.000	0.000	0.000
72	A	290	TYR	0	-0.042	-0.035	15.506	0.006	0.006	0.000	0.000	0.000	0.000
73	A	291	ALA	0	-0.006	-0.004	20.926	-0.307	-0.307	0.000	0.000	0.000	0.000
74	A	292	ALA	0	-0.008	-0.013	22.944	-0.411	-0.411	0.000	0.000	0.000	0.000
75	A	293	GLY	0	0.012	-0.012	24.352	-0.444	-0.444	0.000	0.000	0.000	0.000
76	A	294	TYR	0	-0.048	-0.020	19.620	-0.261	-0.261	0.000	0.000	0.000	0.000
77	A	295	GLY	0	-0.022	-0.009	23.740	-0.105	-0.105	0.000	0.000	0.000	0.000
78	A	296	ARG	1	0.789	0.909	20.221	-14.497	-14.497	0.000	0.000	0.000	0.000
79	A	297	LYS	1	0.951	0.957	25.045	-9.993	-9.993	0.000	0.000	0.000	0.000
80	A	298	GLU	-1	-0.911	-0.943	26.021	11.088	11.088	0.000	0.000	0.000	0.000
81	A	299	CYS	0	-0.007	0.015	22.246	0.184	0.184	0.000	0.000	0.000	0.000
82	A	300	VAL	0	-0.010	0.005	24.574	0.119	0.119	0.000	0.000	0.000	0.000
83	A	301	SER	0	-0.003	-0.016	26.912	-0.249	-0.249	0.000	0.000	0.000	0.000
84	A	302	LEU	0	0.026	0.028	23.311	-0.123	-0.123	0.000	0.000	0.000	0.000
85	A	303	LEU	0	0.007	-0.003	21.854	0.059	0.059	0.000	0.000	0.000	0.000
86	A	304	LEU	0	-0.049	-0.023	25.913	-0.050	-0.050	0.000	0.000	0.000	0.000
87	A	305	GLU	-1	-0.970	-0.984	29.538	10.288	10.288	0.000	0.000	0.000	0.000
88	A	306	ASN	0	-0.091	-0.048	26.400	-0.157	-0.157	0.000	0.000	0.000	0.000
89	A	307	GLY	0	0.017	0.019	27.390	0.324	0.324	0.000	0.000	0.000	0.000
90	A	308	ALA	0	0.001	-0.002	25.859	0.256	0.256	0.000	0.000	0.000	0.000
91	A	309	ALA	0	-0.035	-0.032	27.276	-0.467	-0.467	0.000	0.000	0.000	0.000
92	A	310	VAL	0	0.051	0.015	28.427	0.253	0.253	0.000	0.000	0.000	0.000
93	A	311	THR	0	-0.046	-0.031	30.506	0.014	0.014	0.000	0.000	0.000	0.000
94	A	312	LEU	0	-0.004	0.007	25.326	-0.121	-0.121	0.000	0.000	0.000	0.000
95	A	313	GLN	0	-0.014	-0.026	28.280	0.042	0.042	0.000	0.000	0.000	0.000
96	A	314	ASN	0	-0.036	-0.019	23.757	0.629	0.629	0.000	0.000	0.000	0.000
97	A	315	LEU	0	-0.001	0.010	22.613	-0.426	-0.426	0.000	0.000	0.000	0.000
98	A	316	ASP	-1	-0.958	-0.982	25.895	11.100	11.100	0.000	0.000	0.000	0.000
99	A	317	GLU	-1	-0.946	-0.991	28.135	9.062	9.062	0.000	0.000	0.000	0.000
100	A	318	LYS	1	0.847	0.960	27.787	-10.577	-10.577	0.000	0.000	0.000	0.000
101	A	319	THR	0	0.055	0.033	27.993	0.466	0.466	0.000	0.000	0.000	0.000
102	A	320	PRO	0	0.005	-0.008	26.117	0.021	0.021	0.000	0.000	0.000	0.000
103	A	321	ILE	0	0.059	0.021	27.804	0.007	0.007	0.000	0.000	0.000	0.000
104	A	322	ASP	-1	-0.865	-0.921	30.538	9.651	9.651	0.000	0.000	0.000	0.000
105	A	323	VAL	0	0.020	0.026	24.909	-0.125	-0.125	0.000	0.000	0.000	0.000
106	A	324	ALA	0	0.006	0.017	28.325	-0.010	-0.010	0.000	0.000	0.000	0.000
107	A	325	LYS	1	0.930	0.951	29.591	-9.009	-9.009	0.000	0.000	0.000	0.000
108	A	326	LEU	0	-0.054	-0.017	29.583	-0.233	-0.233	0.000	0.000	0.000	0.000
109	A	327	ASN	0	-0.055	-0.037	26.532	0.113	0.113	0.000	0.000	0.000	0.000
110	A	328	SER	0	-0.017	-0.013	29.494	-0.099	-0.099	0.000	0.000	0.000	0.000
111	A	329	GLN	0	0.020	0.042	28.019	-0.327	-0.327	0.000	0.000	0.000	0.000
112	A	330	LEU	0	0.008	-0.030	31.379	-0.064	-0.064	0.000	0.000	0.000	0.000
113	A	331	GLU	-1	-0.923	-0.975	33.164	9.155	9.155	0.000	0.000	0.000	0.000
114	A	332	VAL	0	0.018	0.021	28.451	-0.075	-0.075	0.000	0.000	0.000	0.000
115	A	333	VAL	0	0.018	0.012	31.727	0.009	0.009	0.000	0.000	0.000	0.000
116	A	334	LYS	1	0.952	0.977	34.080	-8.084	-8.084	0.000	0.000	0.000	0.000
117	A	335	LEU	0	-0.040	-0.020	31.025	-0.209	-0.209	0.000	0.000	0.000	0.000
118	A	336	LEU	0	0.005	0.003	29.272	0.036	0.036	0.000	0.000	0.000	0.000
119	A	337	GLU	-1	-1.001	-0.990	33.475	8.228	8.228	0.000	0.000	0.000	0.000
120	A	338	LYS	1	0.876	0.930	36.354	-8.850	-8.850	0.000	0.000	0.000	0.000
121	A	339	ASP	-1	-0.977	-0.977	34.356	9.335	9.335	0.000	0.000	0.000	0.000
122	A	340	ALA	0	-0.011	0.010	36.477	-0.278	-0.278	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:219:GLU)