FMO DATABASE

FMODB ID: 7644K

Calculation Name: 4U4I-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4U4I

Chain ID: B

ChEMBL ID:

UniProt ID: G5CS11

Base Structure: X-ray

Registration Date: 2023-09-23

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	119
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1010415.122109
FMO2-HF: Nuclear repulsion	961839.155371
FMO2-HF: Total energy	-48575.966738
FMO2-MP2: Total energy	-48713.564775

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(B:8:ASP)

Summations of interaction energy for fragment #1(B:8:ASP)

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.
-12.329	-8.62	1.7	-2.057	-3.352	0.009

Interaction energy analysis for fragmet #1(B:8:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.950 / q_NPA : -0.974

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	B	10	PHE	0	0.030	0.007	2.511	-6.590	-2.881	1.700	-2.057	-3.352	0.009
4	B	11	ASN	0	-0.056	-0.038	5.966	-1.747	-1.747	0.000	0.000	0.000	0.000
5	B	12	VAL	0	0.035	0.030	7.205	-1.431	-1.431	0.000	0.000	0.000	0.000
6	B	13	VAL	0	-0.005	0.011	10.025	-1.226	-1.226	0.000	0.000	0.000	0.000
7	B	14	THR	0	0.047	0.007	12.545	0.635	0.635	0.000	0.000	0.000	0.000
8	B	15	ALA	0	-0.031	-0.021	14.831	-0.804	-0.804	0.000	0.000	0.000	0.000
9	B	16	ILE	0	0.005	0.014	18.449	0.392	0.392	0.000	0.000	0.000	0.000
10	B	17	CYS	0	-0.080	-0.027	20.932	-0.640	-0.640	0.000	0.000	0.000	0.000
11	B	18	GLN	0	0.038	0.013	24.203	0.095	0.095	0.000	0.000	0.000	0.000
12	B	19	LEU	0	-0.022	-0.012	26.225	-0.271	-0.271	0.000	0.000	0.000	0.000
13	B	20	ASP	-1	-0.784	-0.861	29.443	9.494	9.494	0.000	0.000	0.000	0.000
14	B	21	LYS	1	0.889	0.971	32.303	-8.870	-8.870	0.000	0.000	0.000	0.000
15	B	22	PRO	0	-0.016	-0.029	34.545	0.200	0.200	0.000	0.000	0.000	0.000
16	B	23	HIS	0	0.037	0.009	36.054	-0.121	-0.121	0.000	0.000	0.000	0.000
17	B	24	ASP	-1	-0.805	-0.883	31.224	10.157	10.157	0.000	0.000	0.000	0.000
18	B	25	TYR	0	0.029	0.011	31.270	-0.174	-0.174	0.000	0.000	0.000	0.000
19	B	26	GLY	0	0.005	0.019	27.731	0.286	0.286	0.000	0.000	0.000	0.000
20	B	27	TYR	0	-0.029	-0.030	20.418	0.066	0.066	0.000	0.000	0.000	0.000
21	B	28	ALA	0	0.015	0.013	21.715	0.059	0.059	0.000	0.000	0.000	0.000
22	B	29	ILE	0	-0.007	-0.012	15.610	-0.314	-0.314	0.000	0.000	0.000	0.000
23	B	30	PHE	0	-0.009	-0.006	17.015	0.018	0.018	0.000	0.000	0.000	0.000
24	B	31	THR	0	0.021	-0.006	10.446	-0.246	-0.246	0.000	0.000	0.000	0.000
25	B	32	GLN	0	0.023	0.010	13.123	-0.583	-0.583	0.000	0.000	0.000	0.000
26	B	33	LEU	0	0.013	0.014	7.654	1.558	1.558	0.000	0.000	0.000	0.000
27	B	34	PRO	0	-0.010	-0.013	7.436	-1.938	-1.938	0.000	0.000	0.000	0.000
28	B	35	ASP	-1	-0.847	-0.925	10.684	19.084	19.084	0.000	0.000	0.000	0.000
29	B	36	CYS	0	-0.091	-0.055	12.794	-0.283	-0.283	0.000	0.000	0.000	0.000
30	B	37	THR	0	-0.033	-0.023	13.381	1.508	1.508	0.000	0.000	0.000	0.000
31	B	38	GLU	-1	-0.797	-0.886	12.394	21.518	21.518	0.000	0.000	0.000	0.000
32	B	39	ILE	0	-0.024	-0.022	14.922	-0.289	-0.289	0.000	0.000	0.000	0.000
33	B	40	GLN	0	-0.032	-0.028	13.504	-1.292	-1.292	0.000	0.000	0.000	0.000
34	B	41	PHE	0	0.013	-0.002	18.343	-0.409	-0.409	0.000	0.000	0.000	0.000
35	B	42	HIS	1	0.852	0.924	18.484	-14.560	-14.560	0.000	0.000	0.000	0.000
36	B	43	LEU	0	0.004	0.010	23.811	-0.287	-0.287	0.000	0.000	0.000	0.000
37	B	44	LYS	1	0.851	0.912	27.325	-10.057	-10.057	0.000	0.000	0.000	0.000
38	B	45	ASN	0	-0.022	-0.028	30.576	-0.114	-0.114	0.000	0.000	0.000	0.000
39	B	46	LEU	0	0.014	0.016	30.522	-0.221	-0.221	0.000	0.000	0.000	0.000
40	B	47	PRO	0	0.014	-0.003	34.437	-0.042	-0.042	0.000	0.000	0.000	0.000
41	B	48	PRO	0	0.024	0.021	34.719	0.185	0.185	0.000	0.000	0.000	0.000
42	B	49	GLY	0	0.004	0.016	34.356	-0.251	-0.251	0.000	0.000	0.000	0.000
43	B	50	LYS	1	0.806	0.876	31.682	-8.759	-8.759	0.000	0.000	0.000	0.000
44	B	51	HIS	0	0.005	0.008	31.591	-0.287	-0.287	0.000	0.000	0.000	0.000
45	B	52	GLY	0	0.054	0.037	30.840	0.368	0.368	0.000	0.000	0.000	0.000
46	B	53	CYS	0	-0.056	-0.004	26.068	0.041	0.041	0.000	0.000	0.000	0.000
47	B	54	HIS	1	0.817	0.889	28.456	-9.664	-9.664	0.000	0.000	0.000	0.000
48	B	55	ILE	0	0.069	0.039	24.151	-0.077	-0.077	0.000	0.000	0.000	0.000
49	B	56	HIS	0	-0.075	-0.056	28.189	-0.268	-0.268	0.000	0.000	0.000	0.000
50	B	57	LYS	1	0.959	0.980	30.315	-8.404	-8.404	0.000	0.000	0.000	0.000
51	B	58	SER	0	-0.008	0.003	31.636	0.184	0.184	0.000	0.000	0.000	0.000
52	B	59	GLY	0	0.114	0.044	31.440	0.125	0.125	0.000	0.000	0.000	0.000
53	B	60	ASP	-1	-0.874	-0.911	32.079	7.948	7.948	0.000	0.000	0.000	0.000
54	B	61	ARG	1	0.825	0.868	32.217	-9.479	-9.479	0.000	0.000	0.000	0.000
55	B	62	ARG	1	0.846	0.898	36.767	-7.707	-7.707	0.000	0.000	0.000	0.000
56	B	63	ASN	0	-0.007	0.006	40.284	-0.186	-0.186	0.000	0.000	0.000	0.000
57	B	64	GLY	0	0.056	0.029	38.739	-0.032	-0.032	0.000	0.000	0.000	0.000
58	B	65	CYS	0	-0.011	-0.018	31.098	0.152	0.152	0.000	0.000	0.000	0.000
59	B	66	THR	0	0.025	0.018	36.825	0.178	0.178	0.000	0.000	0.000	0.000
60	B	67	SER	0	0.004	0.012	38.382	-0.075	-0.075	0.000	0.000	0.000	0.000
61	B	68	MET	0	-0.018	0.028	30.882	0.066	0.066	0.000	0.000	0.000	0.000
62	B	69	GLY	0	-0.016	0.010	34.706	0.159	0.159	0.000	0.000	0.000	0.000
63	B	70	PRO	0	0.015	0.015	36.199	0.074	0.074	0.000	0.000	0.000	0.000
64	B	71	HIS	0	0.023	0.001	32.597	0.128	0.128	0.000	0.000	0.000	0.000
65	B	72	PHE	0	-0.009	-0.008	26.233	-0.310	-0.310	0.000	0.000	0.000	0.000
66	B	73	ASN	0	0.012	0.014	29.951	0.076	0.076	0.000	0.000	0.000	0.000
67	B	74	PRO	0	0.006	0.019	25.299	-0.042	-0.042	0.000	0.000	0.000	0.000
68	B	75	PHE	0	0.040	0.012	25.783	0.137	0.137	0.000	0.000	0.000	0.000
69	B	92	LEU	0	-0.025	-0.039	23.219	-0.119	-0.119	0.000	0.000	0.000	0.000
70	B	93	GLY	0	-0.003	0.024	25.314	0.268	0.268	0.000	0.000	0.000	0.000
71	B	94	ASN	0	0.002	0.006	28.014	-0.272	-0.272	0.000	0.000	0.000	0.000
72	B	95	ILE	0	0.028	0.023	25.406	0.359	0.359	0.000	0.000	0.000	0.000
73	B	96	VAL	0	-0.030	-0.038	27.686	-0.562	-0.562	0.000	0.000	0.000	0.000
74	B	97	VAL	0	-0.021	0.020	28.673	0.392	0.392	0.000	0.000	0.000	0.000
75	B	98	ASN	0	0.017	0.007	29.469	-0.521	-0.521	0.000	0.000	0.000	0.000
76	B	99	ASN	0	0.047	-0.015	32.187	-0.158	-0.158	0.000	0.000	0.000	0.000
77	B	100	ASN	0	-0.071	-0.026	31.208	-0.498	-0.498	0.000	0.000	0.000	0.000
78	B	101	GLY	0	0.024	0.024	33.659	-0.046	-0.046	0.000	0.000	0.000	0.000
79	B	102	GLU	-1	-0.922	-0.971	28.320	10.831	10.831	0.000	0.000	0.000	0.000
80	B	103	CYS	0	-0.057	-0.024	26.253	0.076	0.076	0.000	0.000	0.000	0.000
81	B	104	ASN	0	0.006	0.000	22.874	0.584	0.584	0.000	0.000	0.000	0.000
82	B	105	GLU	-1	-0.827	-0.900	21.637	12.692	12.692	0.000	0.000	0.000	0.000
83	B	106	ILE	0	0.022	-0.006	15.626	0.198	0.198	0.000	0.000	0.000	0.000
84	B	107	ILE	0	0.001	0.026	19.026	-0.195	-0.195	0.000	0.000	0.000	0.000
85	B	109	VAL	0	-0.025	0.003	17.261	-0.752	-0.752	0.000	0.000	0.000	0.000
86	B	110	LYS	1	0.863	0.940	15.712	-16.728	-16.728	0.000	0.000	0.000	0.000
87	B	111	TYR	0	-0.017	-0.019	17.733	0.551	0.551	0.000	0.000	0.000	0.000
88	B	112	LEU	0	0.028	0.000	19.193	-0.772	-0.772	0.000	0.000	0.000	0.000
89	B	113	PRO	0	0.002	0.042	18.701	0.745	0.745	0.000	0.000	0.000	0.000
90	B	114	LEU	0	0.043	0.003	15.862	-0.827	-0.827	0.000	0.000	0.000	0.000
91	B	115	THR	0	0.015	-0.002	17.717	-0.368	-0.368	0.000	0.000	0.000	0.000
92	B	116	GLY	0	0.051	0.028	20.357	0.012	0.012	0.000	0.000	0.000	0.000
93	B	117	SER	0	-0.011	-0.019	22.914	-0.092	-0.092	0.000	0.000	0.000	0.000
94	B	118	ASN	0	-0.058	-0.036	23.795	-0.170	-0.170	0.000	0.000	0.000	0.000
95	B	119	GLN	0	-0.044	0.010	22.619	0.418	0.418	0.000	0.000	0.000	0.000
96	B	120	ILE	0	0.001	-0.024	21.102	-0.681	-0.681	0.000	0.000	0.000	0.000
97	B	121	ILE	0	0.009	0.017	19.123	-0.295	-0.295	0.000	0.000	0.000	0.000
98	B	122	GLY	0	-0.043	-0.021	23.590	-0.281	-0.281	0.000	0.000	0.000	0.000
99	B	123	ARG	1	0.820	0.923	26.575	-11.020	-11.020	0.000	0.000	0.000	0.000
100	B	124	GLY	0	0.014	-0.006	27.803	0.163	0.163	0.000	0.000	0.000	0.000
101	B	125	LEU	0	-0.007	0.012	24.453	0.145	0.145	0.000	0.000	0.000	0.000
102	B	126	VAL	0	-0.048	-0.053	28.069	-0.209	-0.209	0.000	0.000	0.000	0.000
103	B	127	ILE	0	0.048	0.018	27.798	0.178	0.178	0.000	0.000	0.000	0.000
104	B	128	HIS	0	-0.026	-0.034	31.693	-0.183	-0.183	0.000	0.000	0.000	0.000
105	B	129	GLU	-1	-0.889	-0.944	34.599	7.717	7.717	0.000	0.000	0.000	0.000
106	B	130	LYS	1	0.870	0.945	37.191	-8.166	-8.166	0.000	0.000	0.000	0.000
107	B	131	GLU	-1	-0.830	-0.905	34.161	8.961	8.961	0.000	0.000	0.000	0.000
108	B	132	ASP	-1	-0.856	-0.928	31.319	9.343	9.343	0.000	0.000	0.000	0.000
109	B	150	ASP	-1	-0.885	-0.955	40.601	7.625	7.625	0.000	0.000	0.000	0.000
110	B	151	ARG	1	0.734	0.860	36.025	-8.122	-8.122	0.000	0.000	0.000	0.000
111	B	152	ILE	0	0.073	0.046	34.663	-0.079	-0.079	0.000	0.000	0.000	0.000
112	B	153	ALA	0	0.026	0.014	32.129	0.012	0.012	0.000	0.000	0.000	0.000
113	B	155	GLY	0	0.072	0.027	28.895	-0.098	-0.098	0.000	0.000	0.000	0.000
114	B	156	ILE	0	-0.038	-0.022	27.457	-0.036	-0.036	0.000	0.000	0.000	0.000
115	B	157	ILE	0	-0.011	0.013	22.221	0.290	0.290	0.000	0.000	0.000	0.000
116	B	158	ALA	0	0.025	0.016	23.284	-0.242	-0.242	0.000	0.000	0.000	0.000
117	B	159	TYR	0	0.044	0.008	18.612	0.638	0.638	0.000	0.000	0.000	0.000
118	B	160	LEU	0	-0.026	0.000	15.643	-0.434	-0.434	0.000	0.000	0.000	0.000
119	B	161	ASN	0	-0.003	0.004	16.970	0.558	0.558	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:8:ASP)