FMO DATABASE

FMODB ID: LZ729

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

Total energy (hartree)

FMO2-HF: Electronic energy	-935859.250412
FMO2-HF: Nuclear repulsion	890685.812437
FMO2-HF: Total energy	-45173.437975
FMO2-MP2: Total energy	-45305.345487

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.
84.148	86.308	0.09	-0.917	-1.333	0.001

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 : -0.989 / q_NPA : -1.008

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	0.057	0.003	3.828	-7.114	-5.580	-0.019	-0.682	-0.833	0.002
4	A	222	VAL	0	0.035	0.028	6.029	-3.716	-3.716	0.000	0.000	0.000	0.000
5	A	223	HIS	0	-0.011	-0.014	6.542	-2.112	-2.112	0.000	0.000	0.000	0.000
6	A	224	GLN	0	-0.029	-0.003	3.006	-5.106	-4.480	0.109	-0.235	-0.500	-0.001
7	A	225	THR	0	-0.025	-0.025	7.381	-3.007	-3.007	0.000	0.000	0.000	0.000
8	A	226	ALA	0	0.002	0.002	10.299	-2.107	-2.107	0.000	0.000	0.000	0.000
9	A	227	SER	0	-0.056	-0.056	10.193	-1.898	-1.898	0.000	0.000	0.000	0.000
10	A	228	LEU	0	-0.061	-0.023	9.880	-1.189	-1.189	0.000	0.000	0.000	0.000
11	A	229	GLY	0	0.064	0.020	13.145	-0.963	-0.963	0.000	0.000	0.000	0.000
12	A	230	ASP	-1	-0.916	-0.948	12.523	18.447	18.447	0.000	0.000	0.000	0.000
13	A	231	VAL	0	0.010	-0.024	14.275	0.664	0.664	0.000	0.000	0.000	0.000
14	A	232	GLU	-1	-0.835	-0.910	16.657	14.485	14.485	0.000	0.000	0.000	0.000
15	A	233	GLY	0	0.044	0.031	12.769	0.156	0.156	0.000	0.000	0.000	0.000
16	A	234	LEU	0	-0.016	-0.017	12.367	1.036	1.036	0.000	0.000	0.000	0.000
17	A	235	LYS	1	0.815	0.891	13.389	-13.938	-13.938	0.000	0.000	0.000	0.000
18	A	236	ALA	0	0.007	0.013	14.212	-0.017	-0.017	0.000	0.000	0.000	0.000
19	A	237	ALA	0	0.008	0.011	10.328	0.222	0.222	0.000	0.000	0.000	0.000
20	A	238	LEU	0	-0.014	-0.011	12.203	0.682	0.682	0.000	0.000	0.000	0.000
21	A	239	ALA	0	-0.035	-0.006	14.674	-0.546	-0.546	0.000	0.000	0.000	0.000
22	A	240	SER	0	-0.126	-0.076	12.639	-0.886	-0.886	0.000	0.000	0.000	0.000
23	A	241	GLY	0	-0.030	-0.019	13.030	1.181	1.181	0.000	0.000	0.000	0.000
24	A	242	GLY	0	0.006	0.021	10.603	0.988	0.988	0.000	0.000	0.000	0.000
25	A	243	ASN	0	0.033	0.005	10.585	-3.844	-3.844	0.000	0.000	0.000	0.000
26	A	244	LYS	1	0.846	0.918	11.819	-16.025	-16.025	0.000	0.000	0.000	0.000
27	A	245	ASP	-1	-0.866	-0.936	13.943	18.278	18.278	0.000	0.000	0.000	0.000
28	A	246	GLU	-1	-0.923	-0.919	6.606	43.962	43.962	0.000	0.000	0.000	0.000
29	A	247	GLU	-1	-0.903	-0.959	9.548	21.702	21.702	0.000	0.000	0.000	0.000
30	A	248	ASP	-1	-0.751	-0.851	6.943	34.483	34.483	0.000	0.000	0.000	0.000
31	A	249	SER	0	-0.037	-0.055	7.833	-2.003	-2.003	0.000	0.000	0.000	0.000
32	A	250	GLU	-1	-0.936	-0.946	9.482	21.383	21.383	0.000	0.000	0.000	0.000
33	A	251	GLY	0	0.015	0.006	11.587	-2.399	-2.399	0.000	0.000	0.000	0.000
34	A	252	ARG	1	0.808	0.912	10.850	-26.281	-26.281	0.000	0.000	0.000	0.000
35	A	253	THR	0	0.059	0.012	11.008	2.090	2.090	0.000	0.000	0.000	0.000
36	A	254	ALA	0	0.051	0.011	11.210	-0.446	-0.446	0.000	0.000	0.000	0.000
37	A	255	LEU	0	0.025	0.021	12.332	-1.059	-1.059	0.000	0.000	0.000	0.000
38	A	256	HIS	0	0.008	0.019	14.316	-0.153	-0.153	0.000	0.000	0.000	0.000
39	A	257	PHE	0	-0.008	0.000	9.664	-1.345	-1.345	0.000	0.000	0.000	0.000
40	A	258	ALA	0	0.007	0.018	14.184	-0.970	-0.970	0.000	0.000	0.000	0.000
41	A	259	CYS	0	-0.030	-0.019	16.254	-1.253	-1.253	0.000	0.000	0.000	0.000
42	A	260	GLY	0	0.007	0.000	17.632	-0.906	-0.906	0.000	0.000	0.000	0.000
43	A	261	TYR	0	-0.046	-0.040	12.074	-1.121	-1.121	0.000	0.000	0.000	0.000
44	A	262	GLY	0	-0.033	-0.016	18.204	-0.598	-0.598	0.000	0.000	0.000	0.000
45	A	263	GLU	-1	-0.883	-0.931	16.207	15.122	15.122	0.000	0.000	0.000	0.000
46	A	264	LEU	0	0.000	-0.013	19.159	0.443	0.443	0.000	0.000	0.000	0.000
47	A	265	LYS	1	0.975	0.973	20.665	-12.223	-12.223	0.000	0.000	0.000	0.000
48	A	266	CYS	0	0.006	0.042	15.257	-0.107	-0.107	0.000	0.000	0.000	0.000
49	A	267	ALA	0	0.040	0.014	17.661	0.553	0.553	0.000	0.000	0.000	0.000
50	A	268	GLN	0	0.029	0.007	19.278	0.162	0.162	0.000	0.000	0.000	0.000
51	A	269	VAL	0	-0.007	0.017	17.361	-0.093	-0.093	0.000	0.000	0.000	0.000
52	A	270	LEU	0	-0.007	-0.005	13.992	0.240	0.240	0.000	0.000	0.000	0.000
53	A	271	ILE	0	-0.003	-0.008	18.202	0.010	0.010	0.000	0.000	0.000	0.000
54	A	272	ASP	-1	-0.921	-0.956	21.701	12.564	12.564	0.000	0.000	0.000	0.000
55	A	273	ALA	0	-0.105	-0.042	18.617	-0.254	-0.254	0.000	0.000	0.000	0.000
56	A	274	GLY	0	0.001	-0.004	20.521	0.298	0.298	0.000	0.000	0.000	0.000
57	A	275	ALA	0	-0.045	-0.024	17.627	0.334	0.334	0.000	0.000	0.000	0.000
58	A	276	SER	0	-0.044	-0.018	18.905	-1.146	-1.146	0.000	0.000	0.000	0.000
59	A	277	VAL	0	0.060	0.029	19.969	0.633	0.633	0.000	0.000	0.000	0.000
60	A	278	ASN	0	-0.057	-0.025	22.126	0.006	0.006	0.000	0.000	0.000	0.000
61	A	279	ALA	0	0.029	0.030	17.400	-0.147	-0.147	0.000	0.000	0.000	0.000
62	A	280	VAL	0	-0.023	-0.030	18.986	-0.374	-0.374	0.000	0.000	0.000	0.000
63	A	281	ASP	-1	-0.702	-0.817	15.506	18.331	18.331	0.000	0.000	0.000	0.000
64	A	282	LYS	1	0.848	0.884	12.954	-24.429	-24.429	0.000	0.000	0.000	0.000
65	A	283	ASN	0	-0.054	-0.028	17.682	-1.365	-1.365	0.000	0.000	0.000	0.000
66	A	284	LYS	1	0.863	0.925	19.808	-16.259	-16.259	0.000	0.000	0.000	0.000
67	A	285	ASN	0	0.006	0.030	19.508	-1.177	-1.177	0.000	0.000	0.000	0.000
68	A	286	THR	0	0.050	0.002	19.588	0.736	0.736	0.000	0.000	0.000	0.000
69	A	287	PRO	0	0.049	0.009	18.345	-0.060	-0.060	0.000	0.000	0.000	0.000
70	A	288	LEU	0	0.037	0.022	20.192	-0.147	-0.147	0.000	0.000	0.000	0.000
71	A	289	HIS	0	0.005	0.021	22.271	-0.049	-0.049	0.000	0.000	0.000	0.000
72	A	290	TYR	0	-0.029	-0.027	15.809	0.046	0.046	0.000	0.000	0.000	0.000
73	A	291	ALA	0	-0.004	0.001	21.022	-0.292	-0.292	0.000	0.000	0.000	0.000
74	A	292	ALA	0	-0.009	-0.016	22.966	-0.400	-0.400	0.000	0.000	0.000	0.000
75	A	293	GLY	0	0.010	-0.006	24.414	-0.433	-0.433	0.000	0.000	0.000	0.000
76	A	294	TYR	0	-0.050	-0.019	19.131	-0.278	-0.278	0.000	0.000	0.000	0.000
77	A	295	GLY	0	-0.012	0.001	23.740	-0.090	-0.090	0.000	0.000	0.000	0.000
78	A	296	ARG	1	0.826	0.931	20.593	-14.093	-14.093	0.000	0.000	0.000	0.000
79	A	297	LYS	1	0.894	0.908	25.045	-9.864	-9.864	0.000	0.000	0.000	0.000
80	A	298	GLU	-1	-0.910	-0.946	26.078	11.065	11.065	0.000	0.000	0.000	0.000
81	A	299	CYS	0	0.002	0.019	22.008	0.046	0.046	0.000	0.000	0.000	0.000
82	A	300	VAL	0	-0.012	-0.001	24.574	0.115	0.115	0.000	0.000	0.000	0.000
83	A	301	SER	0	-0.019	-0.008	26.952	-0.244	-0.244	0.000	0.000	0.000	0.000
84	A	302	LEU	0	0.028	0.030	23.132	-0.104	-0.104	0.000	0.000	0.000	0.000
85	A	303	LEU	0	0.002	-0.008	21.850	0.048	0.048	0.000	0.000	0.000	0.000
86	A	304	LEU	0	-0.054	-0.024	26.010	-0.067	-0.067	0.000	0.000	0.000	0.000
87	A	305	GLU	-1	-0.965	-0.986	29.635	10.182	10.182	0.000	0.000	0.000	0.000
88	A	306	ASN	0	-0.088	-0.048	26.523	-0.164	-0.164	0.000	0.000	0.000	0.000
89	A	307	GLY	0	0.017	0.020	27.480	0.314	0.314	0.000	0.000	0.000	0.000
90	A	308	ALA	0	0.007	0.004	25.932	0.251	0.251	0.000	0.000	0.000	0.000
91	A	309	ALA	0	-0.035	-0.038	27.369	-0.459	-0.459	0.000	0.000	0.000	0.000
92	A	310	VAL	0	0.037	0.009	28.517	0.244	0.244	0.000	0.000	0.000	0.000
93	A	311	THR	0	-0.028	-0.021	30.599	0.011	0.011	0.000	0.000	0.000	0.000
94	A	312	LEU	0	0.004	0.013	25.488	-0.095	-0.095	0.000	0.000	0.000	0.000
95	A	313	GLN	0	-0.072	-0.059	28.366	0.031	0.031	0.000	0.000	0.000	0.000
96	A	314	ASN	0	-0.065	-0.033	23.977	0.609	0.609	0.000	0.000	0.000	0.000
97	A	315	LEU	0	0.020	0.021	22.466	-0.419	-0.419	0.000	0.000	0.000	0.000
98	A	316	ASP	-1	-0.890	-0.931	26.011	10.647	10.647	0.000	0.000	0.000	0.000
99	A	317	GLU	-1	-0.889	-0.964	28.206	9.032	9.032	0.000	0.000	0.000	0.000
100	A	318	LYS	1	0.791	0.914	27.901	-10.636	-10.636	0.000	0.000	0.000	0.000
101	A	319	THR	0	0.050	0.011	28.077	0.445	0.445	0.000	0.000	0.000	0.000
102	A	320	PRO	0	0.007	-0.004	26.354	0.037	0.037	0.000	0.000	0.000	0.000
103	A	321	ILE	0	0.056	0.024	27.897	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	322	ASP	-1	-0.824	-0.875	30.857	9.510	9.510	0.000	0.000	0.000	0.000
105	A	323	VAL	0	0.055	0.033	24.943	-0.115	-0.115	0.000	0.000	0.000	0.000
106	A	324	ALA	0	-0.001	0.008	28.415	0.000	0.000	0.000	0.000	0.000	0.000
107	A	325	LYS	1	0.854	0.907	29.670	-9.253	-9.253	0.000	0.000	0.000	0.000
108	A	326	LEU	0	-0.038	-0.009	29.753	-0.222	-0.222	0.000	0.000	0.000	0.000
109	A	327	ASN	0	-0.052	-0.020	26.451	0.064	0.064	0.000	0.000	0.000	0.000
110	A	328	SER	0	-0.020	-0.013	29.494	-0.082	-0.082	0.000	0.000	0.000	0.000
111	A	329	GLN	0	0.010	0.028	27.902	-0.266	-0.266	0.000	0.000	0.000	0.000
112	A	330	LEU	0	0.002	-0.030	31.379	-0.069	-0.069	0.000	0.000	0.000	0.000
113	A	331	GLU	-1	-0.846	-0.913	33.085	9.202	9.202	0.000	0.000	0.000	0.000
114	A	332	VAL	0	0.028	0.016	28.394	-0.077	-0.077	0.000	0.000	0.000	0.000
115	A	333	VAL	0	0.011	0.012	31.727	0.011	0.011	0.000	0.000	0.000	0.000
116	A	334	LYS	1	0.856	0.918	34.135	-8.093	-8.093	0.000	0.000	0.000	0.000
117	A	335	LEU	0	-0.024	-0.006	30.796	-0.193	-0.193	0.000	0.000	0.000	0.000
118	A	336	LEU	0	0.010	-0.005	29.442	0.041	0.041	0.000	0.000	0.000	0.000
119	A	337	GLU	-1	-0.925	-0.942	33.573	8.128	8.128	0.000	0.000	0.000	0.000
120	A	338	LYS	1	0.806	0.885	35.138	-9.125	-9.125	0.000	0.000	0.000	0.000
121	A	339	ASP	-1	-0.852	-0.903	34.104	9.253	9.253	0.000	0.000	0.000	0.000
122	A	340	ALA	0	-0.058	-0.018	36.576	-0.402	-0.402	0.000	0.000	0.000	0.000

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